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Compound Detail

CHEMBL426146

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Nc1nc(O)c2nc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426146
Phase Preclinical
Structure Type MOL
InChI Key LMPIPZMUJJNMSV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
0.80
ALogP
10
HBA
6
HBD
213.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O6
MW 469.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 52.0 nM 7.28 Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor 16854058

Literature References

PubMed DOI Target Context # Activities
16854058 10.1021/jm051296s HEY 2
16854058 10.1021/jm051296s MCF7 2
16854058 10.1021/jm051296s MDA-MB-435 2
16854058 10.1021/jm051296s Integrin alpha-V/beta-3 1
16854058 10.1021/jm051296s NCI-H1975 1
16854058 10.1021/jm051296s NIH3T3 1

Data from ChEMBL 36 via Core Engine