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Compound Detail

CHEMBL3319237

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CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319237
Phase Preclinical
Structure Type MOL
InChI Key YDHAGPCZRFQPOI-NRFANRHFSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

590.5
MW (Da)
2.25
ALogP
8
HBA
7
HBD
172.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32BrN5O6
MW 590.48
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.47

Activity Summary

IC50 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 IC50 9.7 9.7 0.2 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.1 9.1 0.8 2
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.82 8.82 1.5 2
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 8.74 8.74 1.8 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 7.21 7.21 61.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-8 IC50 = 0.2 nM 9.7 Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-fr... 24568695
Unchecked IC50 = 0.2 nM 9.7 Inhibition of human LAP binding to human integrin alphavbeta8 after 2 hrs 31381331
Integrin alpha-V/beta-3 IC50 = 0.8 nM 9.1 Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-ba... 24568695
Integrin alpha-V/beta-3 IC50 = 0.8 nM 9.1 Inhibition of integrin alphavbeta3 (unknown origin) by radioligand binding assay 31381331
Integrin alpha-V/beta-6 IC50 = 1.5 nM 8.82 Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-ba... 24568695
Integrin alpha-V/beta-6 IC50 = 1.5 nM 8.82 Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay 31381331
Integrin alpha-V/beta-1 IC50 = 1.8 nM 8.74 Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-fr... 24568695
Integrin alpha-V/beta-1 IC50 = 1.8 nM 8.74 Inhibition of human fibronectin binding to human integrin alphavbeta1 after 2 hr... 31381331
Integrin alpha-V/beta-5 IC50 = 61.0 nM 7.21 Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-ba... 24568695
Integrin alpha-V/beta-5 IC50 = 61.0 nM 7.21 Inhibition of integrin alphavbeta5 (unknown origin) by radioligand binding assay 31381331

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24568695 10.1021/jm5000547 Integrin alpha-IIb/beta-3 1
24568695 10.1021/jm5000547 Integrin alpha-V/beta-1 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
24568695 10.1021/jm5000547 Integrin alpha-V/beta-8 1
24568695 10.1021/jm5000547 Integrin alpha-10/Integrin beta-1 1
24568695 10.1021/jm5000547 Integrin alpha2/beta1 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-1 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-3 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-5 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-6 1
31381331 10.1021/acs.jmedchem.9b00819 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine