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Compound Detail

CHEMBL3719134

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CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)c(F)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719134
Phase Preclinical
Structure Type MOL
InChI Key BMBSLTRHUKLFAS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.05
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F2NO3
MW 385.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 5 IC50 = 5.0 nM 8.3 Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhib... -

Data from ChEMBL 36 via Core Engine