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Compound Detail

CHEMBL9737

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O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9737
Phase Preclinical
Structure Type MOL
InChI Key LXRNNOYGXXYOIM-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
1.63
ALogP
7
HBA
4
HBD
163.6
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 C20H23N5O6
MW 429.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.4 7.95 4.0 3
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.89 6.98 13.0 3
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 7.38 6.8933 42.0 3
Cytochrome P450 2E1
CHEMBL5281
 IC50 6.07 6.07 850.0 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 IC50 = 4.0 nM 8.4 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-6 IC50 = 4.0 nM 8.4 Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-3 IC50 = 13.0 nM 7.89 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-3 IC50 = 13.0 nM 7.89 Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-5 IC50 = 42.0 nM 7.38 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 42.0 nM 7.38 Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-6 IC50 = 90.0 nM 7.05 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 11855984
Cytochrome P450 2E1 IC50 = 850.0 nM 6.07 Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome ... -
Integrin alpha-V/beta-5 IC50 = 1200.0 nM 5.92 Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... 11855984
Integrin alpha-V/beta-3 IC50 = 6900.0 nM 5.16 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 11855984
Integrin alpha-IIb/beta-3 IC50 = 7300.0 nM 5.14 Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... 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
24568695 10.1021/jm5000547 Integrin alpha-V/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-5 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-6 1

Data from ChEMBL 36 via Core Engine