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Compound Detail

CHEMBL4755971

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O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755971
Phase Preclinical
Structure Type MOL
InChI Key XTNLRPMBRFOVIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
0.97
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O4
MW 262.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 6.38 6.38 417.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-5/beta-1 IC50 = 417.0 nM 6.38 Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in ... 27726366

Literature References

PubMed DOI Target Context # Activities
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
27726366 10.1021/acs.jmedchem.6b00576 SK-MEL-24 1
27726366 10.1021/acs.jmedchem.6b00576 MCF7 1
27726366 10.1021/acs.jmedchem.6b00576 HT-29 1
27726366 10.1021/acs.jmedchem.6b00576 K562 1
27726366 10.1021/acs.jmedchem.6b00576 HEL 1
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 1

Data from ChEMBL 36 via Core Engine