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Compound Detail

CHEMBL267434

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Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267434
Phase Preclinical
Structure Type MOL
InChI Key LZXHGKPQGMADDV-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.85
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N4O4
MW 524.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.78

Activity Summary

IC50 9 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 10.4 8.55 0.0 4
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.1 6.81 8.0 2
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 5.37 5.37 4230.0 1
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 5.29 4.995 5170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 IC50 = 0.04 nM 10.4 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 0.04 nM 10.4 Inhibition of integrin alphavbeta6 (unknown origin) by Merck binding assay 25408832
Integrin alpha-V/beta-3 IC50 = 8.0 nM 8.1 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 200.0 nM 6.7 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 11855984
Integrin alpha-V/beta-6 IC50 = 199.53 nM 6.7 Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-3 IC50 = 3000.0 nM 5.52 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 11855984
Integrin alpha-IIb/beta-3 IC50 = 4230.0 nM 5.37 Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... 11855984
Integrin alpha-V/beta-5 IC50 = 5170.0 nM 5.29 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 20000.0 nM 4.7 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
25408832 10.1021/ml5002079 Integrin alpha-V/beta-6 2
11855984 10.1021/jm0102598 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine