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Compound Detail

CHEMBL2372331

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C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2372331
Phase Preclinical
Structure Type BOTH
InChI Key SVFSXWWDSXBQLC-LEUOFYLZSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
-2.81
ALogP
7
HBA
7
HBD
238.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N8O7
MW 560.61
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 1.24

Activity Summary

IC50 7 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.62 6.515 24.0 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.18 6.035 662.0 2
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 5.62 5.025 2400.0 2
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 24.0 nM 7.62 Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 662.0 nM 6.18 Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin 11855984
Integrin alpha-V/beta-5 IC50 = 1300.0 nM 5.89 Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... 11855984
Integrin alpha-V/beta-6 IC50 = 2400.0 nM 5.62 Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin 11855984
Integrin alpha-V/beta-3 IC50 = 3900.0 nM 5.41 Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... 11855984
Integrin alpha-IIb/beta-3 IC50 = 6000.0 nM 5.22 Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... 11855984
Integrin alpha-V/beta-6 IC50 = 37000.0 nM 4.43 Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... 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