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Compound Detail

CHEMBL417066

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Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417066
Phase Preclinical
Structure Type MOL
InChI Key PACDIVMUVSJXND-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.44
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O4
MW 488.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.69

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.52 7.6433 3.0 3
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 7.28 6.35 53.0 2
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 5.52 5.52 3000.0 1
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 5.06 4.84 8700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 3.0 nM 8.52 Inhibitory activity against vitronectin receptor (alpha V beta 3) 11384239
Integrin alpha-V/beta-3 IC50 = 4.0 nM 8.4 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 53.0 nM 7.28 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-3 IC50 = 970.0 nM 6.01 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 11855984
Integrin alpha-IIb/beta-3 IC50 = 3000.0 nM 5.52 Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... 11855984
Integrin alpha-V/beta-6 IC50 = 3800.0 nM 5.42 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 11855984
Integrin alpha-V/beta-5 IC50 = 8700.0 nM 5.06 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 24000.0 nM 4.62 Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... 11855984

Literature References

PubMed DOI Target Context # Activities
11855984 10.1021/jm0102598 Integrin alpha-V/beta-6 2
11855984 10.1021/jm0102598 Integrin alpha-V/beta-5 2
11855984 10.1021/jm0102598 Integrin alpha-V/beta-3 2
11384239 10.1021/jm0004953 Integrin alpha-V/beta-3 1
11384239 10.1021/jm0004953 Integrin alpha-V/beta-3 and alpha-IIb/beta 3 1
11855984 10.1021/jm0102598 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine