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Compound Detail

CHEMBL3356179

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O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356179
Phase Preclinical
Structure Type MOL
InChI Key NZSZQHHTXGSVGH-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
4.79
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25Cl2N3O3
MW 450.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.41

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 7.0 6.8 100.0 2
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.9 6.65 125.9 2
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 6.8 6.2 158.5 3
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.7 6.4333 199.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-8 IC50 = 100.0 nM 7.0 Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-3 IC50 = 125.89 nM 6.9 Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-6 IC50 = 158.49 nM 6.8 Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-5 IC50 = 199.53 nM 6.7 Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-6 IC50 = 251.19 nM 6.6 Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-5 IC50 = 251.19 nM 6.6 Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-8 IC50 = 251.19 nM 6.6 Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-3 IC50 = 398.11 nM 6.4 Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-5 IC50 = 1000.0 nM 6.0 Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion ... 25408832
Integrin alpha-V/beta-6 IC50 = 6309.57 nM 5.2 Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion ... 25408832

Literature References

PubMed DOI Target Context # Activities
25408832 10.1021/ml5002079 Integrin alpha-V/beta-3 3
25408832 10.1021/ml5002079 Integrin alpha-V/beta-6 3
25408832 10.1021/ml5002079 Integrin alpha-V/beta-5 3
25408832 10.1021/ml5002079 Integrin alpha-V/beta-8 3
25408832 10.1021/ml5002079 No relevant target 3

Data from ChEMBL 36 via Core Engine