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Compound Detail

CHEMBL33761

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

Basic Information

ChEMBL ID CHEMBL33761
Phase Preclinical
Structure Type MOL
InChI Key KQYNDYFZAMHRCP-UHFFFAOYSA-N
Parent Compound CHEMBL1178593
Active Moiety CHEMBL1178593
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.7
MW (Da)
5.90
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.56
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 C29H41IN2O
MW 560.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 800.0 nM 6.1 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