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Compound Detail

CHEMBL4461771

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O=C(O)CC1CC(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461771
Phase Preclinical
Structure Type MOL
InChI Key PFYZSIGLKDYGAG-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

129.1
MW (Da)
-0.65
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H7NO3
MW 129.11
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 1.32

Activity Summary

IC50 6 meas. best 8.72
EC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.72 7.8333 1.9 3
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 8.62 8.62 2.4 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 6.58 6.58 265.0 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 EC50 6.51 6.51 311.0 1
Integrin alpha-V/beta-5
CHEMBL2096675
 EC50 6.42 6.42 376.0 1
Integrin alpha-5/beta-1
CHEMBL2095226
 EC50 5.99 5.99 1031.0 2
Integrin alpha-L/beta-2 (LFA-1)
CHEMBL2364172
 IC50 5.79 5.79 1627.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 1.9 nM 8.72 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-V/beta-5 IC50 = 2.4 nM 8.62 Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells i... 27726366
Integrin alpha-V/beta-3 IC50 = 40.9 nM 7.39 Antagonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells as... 31670514
Integrin alpha-V/beta-3 IC50 = 40.9 nM 7.39 Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reductio... 27726366
Integrin alpha-IIb/beta-3 IC50 = 265.0 nM 6.58 Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells i... 27726366
Integrin alpha-IIb/beta-3 EC50 = 311.0 nM 6.51 Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell... 27726366
Integrin alpha-V/beta-5 EC50 = 376.0 nM 6.42 Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell... 27726366
Integrin alpha-5/beta-1 EC50 = 1031.0 nM 5.99 Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed a... 31670514
Integrin alpha-5/beta-1 EC50 = 1031.0 nM 5.99 Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... 27726366
Integrin alpha-L/beta-2 (LFA-1) IC50 = 1627.0 nM 5.79 Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduct... 27726366

Literature References

PubMed DOI Target Context # Activities
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-5/beta-1 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-V/beta-3 1
31670514 10.1021/acs.jmedchem.9b01000 Integrin alpha-4/beta-1 1
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-L/beta-2 (LFA-1) 1

Data from ChEMBL 36 via Core Engine