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Compound Detail

CHEMBL1733858

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CCN1CCC(O)(/C=C/c2ccc(C)cc2)C(C(=O)/C=C/c2ccc(C)cc2)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1733858
Phase Preclinical
Structure Type MOL
InChI Key SOSNCYMKWIVYBS-CKUBSENYSA-N
Parent Compound CHEMBL1740905
Active Moiety CHEMBL1740905
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.67
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClNO2
MW 426.00
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.29

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.64 4.64 22800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 6 IC50 = 22800.0 nM 4.64 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine