BMS-986158


Synonyms	Bet inhibitor bms-986158 Bms-986158
Status
Molecule Category	UNKNOWN
UNII	X8BW0MQ5PI


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	KGERZPVQIRYWRK-GDLZYMKVSA-N
Smiles	Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChI	InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H33N5O2
Molecular Weight	495.63
AlogP	5.54
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	77.99
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	37.0

Bioactivity

Mechanism of Action	Action	Reference
Bromodomain and extra-terminal motif (BET) inhibitor	INHIBITOR	Other

Assay Description	Organism	Bioactivity
Antiproliferative activity against human JJN-3R cells assessed as reduction in cell viability	Homo sapiens	3.6 nM
Inhibition of c-MYC (unknown origin)	Homo sapiens	0.7 nM
Inhibition of BRD4 (unknown origin)	Homo sapiens	0.8 nM
Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay	Homo sapiens	1.1 nM
Inhibition of c-MYC expression in human JJN3R cells measured after 4 hrs	Homo sapiens	0.7 nM
Antitumour activity against human JJN3R cells measured after 72 hrs by MTS assay	Homo sapiens	3.6 nM
Inhibition of human BRD2 measured by TR-FRET assay	Homo sapiens	1.4 nM
Inhibition of human BRD3 measured by TR-FRET assay	Homo sapiens	1.1 nM
Anticancer activity against human HCC33 cells	Homo sapiens	0.23 nM
Anticancer activity against human DMS-53 cells	Homo sapiens	0.29 nM
Anticancer activity against human NCI-H211 cells	Homo sapiens	0.3 nM
Anticancer activity against human DMS-114 cells	Homo sapiens	0.32 nM
Anticancer activity against human NCI-H146 cells	Homo sapiens	0.41 nM
Anticancer activity against human NCI-H187 cells	Homo sapiens	2.3 nM
Anticancer activity against human HCC44 cells	Homo sapiens	2.7 nM
Anticancer activity against human HCC95 cells	Homo sapiens	8.1 nM
Anticancer activity against human NCI-H23 cells	Homo sapiens	62.0 nM
Anticancer activity against human NCI-H2170 cells	Homo sapiens	91.0 nM
Anticancer activity against human NCI-H441 cells	Homo sapiens	118.0 nM
Anticancer activity against human NCI-H228 cells	Homo sapiens	166.0 nM
Anticancer activity against human SK-LU-1 cells	Homo sapiens	210.0 nM
Anticancer activity against human HCC15 cells	Homo sapiens	365.0 nM
Anticancer activity against human NCI-H647 cells	Homo sapiens	441.0 nM
Anticancer activity against human A549 cells	Homo sapiens	500.0 nM
Anticancer activity against human HCC1588 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1048 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1355 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1623 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1703 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1792 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H1793 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H2009 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H2030 cells	Homo sapiens	500.0 nM
Anticancer activity against human NCI-H520 cells	Homo sapiens	500.0 nM
Anticancer activity against human SK-MES-1 cells	Homo sapiens	500.0 nM
Anticancer activity against human SW900 cells	Homo sapiens	500.0 nM
Anticancer activity against human JJN3R cells	Homo sapiens	0.7 nM
Anticancer activity against human MOLM-13 cells	Homo sapiens	1.7 nM
Anticancer activity against human OCI-AML3 cells	Homo sapiens	0.7 nM
Anticlonogenic activity against human NCI-H211 cells	Homo sapiens	5.6 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297458
DrugBank	DB15435
FDA SRS	X8BW0MQ5PI
PubChem	118196485
SureChEMBL	SCHEMBL16861831

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).