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Compound Detail

CHEMBL120957

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Cc1ccc(C(=O)NC(CC2CCN(Cc3ccc(C)c(C)c3)CC2)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120957
Phase Preclinical
Structure Type MOL
InChI Key YSUZANLXQIVPEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
5.67
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N2O
MW 406.61
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 7800.0 nM 5.11 Binding affinity was determined towards C-C chemokine receptor type 3 using [125... 14505678

Literature References

PubMed DOI Target Context # Activities
14505678 10.1016/s0960-894x(03)00748-0 C-C chemokine receptor type 3 1

Data from ChEMBL 36 via Core Engine