BMS-813160


Synonyms	Bms 813160 Bms-813160
Status
Molecule Category	UNKNOWN
UNII	83U7957287


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

Structure


InChI Key	CMVHFGNTABZQJU-HCXYKTFWSA-N
Smiles	CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChI	InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H40N8O2
Molecular Weight	484.65
AlogP	2.25
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	116.55
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	35.0

Bioactivity

Mechanism of Action	Action	Reference
C-C chemokine receptor type 2 antagonist	ANTAGONIST	Other PubMed PubMed


Protein: C-C chemokine receptor type 2 Description: C-C chemokine receptor type 2 Organism : Homo sapiens P41597 ENSG00000121807









Protein: C-C chemokine receptor type 5 Description: C-C chemokine receptor type 5 Organism : Homo sapiens P51681 ENSG00000160791

Assay Description	Organism	Bioactivity
Displacement of [125I]-CCL2 from CCR2 in human PBMC cells	Homo sapiens	6.2 nM
Antagonist activity at CCR2 in human THP-1 cells assessed as reduction in CCL2-induced chemotaxis	Homo sapiens	0.8 nM
Antagonist activity at CCR2 in human whole blood assessed as inhibition of CCL2-induced CD11b upregulation	Homo sapiens	4.8 nM
Displacement of [125I]MIP-1beta from CCR5 in human peripheral T cells	Homo sapiens	3.6 nM
Antagonist activity at CCR5 in human peripheral T cells assessed as reduction in MIP-1beta-induced chemotaxis	Homo sapiens	1.1 nM
Antagonist activity at CCR5 in human whole blood assessed as inhibition of MIP-1beta-induced CD11b upregulation	Homo sapiens	5.7 nM
Displacement of [125I]-CCL2 from mouse CCR2	Mus musculus	45.0 nM
Inhibition of human ERG expressed in HEK293 cells at 30 uM by patch-clamp assay relative to control	Homo sapiens	9.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL4594419
FDA SRS	83U7957287
PubChem	51039119
SureChEMBL	SCHEMBL1554224

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).