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Compound Detail

CHEMBL5779177

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CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779177
Phase Preclinical
Structure Type MOL
InChI Key XAENZKDUGMVTAX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.16
ALogP
4
HBA
3
HBD
107.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN4O4
MW 474.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-7
CHEMBL2095184
 IC50 9.01 9.01 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-7 IC50 = 0.98 nM 9.01 ELISA assay : The studies began by screening for the optimal protein concentrati... -

Data from ChEMBL 36 via Core Engine