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Compound Detail

CHEMBL3733102

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Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)c(-n5cnnc5)c4)c3C2)c(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3733102
Phase Preclinical
Structure Type MOL
InChI Key KVPJWYRZJZEFAA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
4.07
ALogP
8
HBA
1
HBD
95.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21ClN8
MW 456.94
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 7.51 7.355 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X2/P2X3 heterotrimeric receptor IC50 = 31.0 nM 7.51 Antagonist activity against rat or human P2X3 receptor expressed in HEK293/1321N... -
P2X2/P2X3 heterotrimeric receptor IC50 = 63.0 nM 7.2 Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cel... -

Data from ChEMBL 36 via Core Engine