INCB-9471

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Search structure


Synonyms	INCB-009471 INCB009471 INCB9471 Incb-9471
Status
Molecule Category	UNKNOWN
UNII	C5D4W25708


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

Structure


InChI Key	ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Smiles	CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChI	InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H40F3N5O2
Molecular Weight	559.68
AlogP	4.82
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	61.8
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
C-C chemokine receptor type 5 antagonist	ANTAGONIST	PubMed PubMed


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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	4500	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	2-16	3	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes	Homo sapiens	6.5 nM
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis	Homo sapiens	3.0 nM
Antiviral activity against HIV-1 ADA infected in PHA-stimulated human PBMC cells assessed as viral p24 core protein level after 7 days by ELISA	Human immunodeficiency virus 1	0.36 nM
Antiviral activity against HIV-1 BaL infected in PHA-stimulated human PBMC cells assessed as viral p24 core protein level after 7 days by ELISA	Human immunodeficiency virus 1	0.16 nM
Activation of CCR5 in human PBMC cells	Homo sapiens	3.1 nM
Antagonist activity at CCR5 assessed as inhibition of intracellular calcium mobilization	None	16.0 nM
Antagonist activity at CCR5 assessed as inhibition of ERK phosphorylation	None	3.0 nM
Antagonist activity at CCR5 assessed as inhibition of receptor internalization	None	1.5 nM
Binding affinity to CCR5	None	3.1 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1688243
DrugBank	DB12960
FDA SRS	C5D4W25708
PubChem	49871007
SureChEMBL	SCHEMBL3676335
ZINC	ZINC000043171152

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).