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Compound Detail

CHEMBL433232

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C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433232
Phase Preclinical
Structure Type MOL
InChI Key HELQTXHZVODRKG-UHFFFAOYSA-N
Parent Compound CHEMBL1185795
Active Moiety CHEMBL1185795
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.7
MW (Da)
5.01
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.61
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 C29H41IN2O2
MW 576.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 2100.0 nM 5.68 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066

Literature References

PubMed DOI Target Context # Activities
11311066 10.1021/jm0004244 C-C chemokine receptor type 1 2

Data from ChEMBL 36 via Core Engine