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Compound Detail

CHEMBL9200

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Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9200
Phase Preclinical
Structure Type MOL
InChI Key ZXXBSSKQLMNDPX-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
3.73
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.34
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 C22H26Cl2N4O4
MW 481.38
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 9.4 7.96 0.4 2
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.28 6.04 53.0 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.46 6.08 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 IC50 = 0.4 nM 9.4 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-3 IC50 = 53.0 nM 7.28 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 300.0 nM 6.52 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 11855984
Integrin alpha-V/beta-5 IC50 = 350.0 nM 6.46 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 2000.0 nM 5.7 Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... 11855984
Integrin alpha-V/beta-3 IC50 = 16000.0 nM 4.8 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 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
11855984 10.1021/jm0102598 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine