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Compound Detail

CHEMBL3719066

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Cc1cccc(C(=O)NC2(C(=O)O)Cc3cc(F)c(F)cc3C2)c1CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719066
Phase Preclinical
Structure Type MOL
InChI Key SSNLQKKZPHUPJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.82
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F2NO3
MW 387.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 7.77 7.77 17.0 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 = 17.0 nM 7.77 Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhib... -

Data from ChEMBL 36 via Core Engine