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Compound Detail

CHEMBL5998447

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O=C(Cc1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5998447
Phase Preclinical
Structure Type MOL
InChI Key XRXLVYQWWZTNMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.94
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN2O2
MW 362.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-7
CHEMBL2095184
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-7 IC50 = 0.89 nM 9.05 ELISA assay : The studies began by screening for the optimal protein concentrati... -

Data from ChEMBL 36 via Core Engine