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Compound Detail

CHEMBL327540

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Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327540
Phase Preclinical
Structure Type MOL
InChI Key VFLGCTDTGODARK-XZWHSSHBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
6.09
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2
MW 424.63
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 390.0 nM 6.41 Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... 11591514

Literature References

PubMed DOI Target Context # Activities
11591514 10.1016/s0960-894x(01)00545-5 C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine