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Compound Detail

CHEMBL460008

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CCN(C(=O)c1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460008
Phase Preclinical
Structure Type MOL
InChI Key SJAHKAVMZZYMHY-ZUILJJEPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.05
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O2
MW 461.65
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 7.13 7.13 73.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 73.5 nM 7.13 Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells a... 19171484

Literature References

PubMed DOI Target Context # Activities
19171484 10.1016/j.bmcl.2009.01.009 C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine