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Compound Detail

CHEMBL244434

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O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244434
Phase Preclinical
Structure Type MOL
InChI Key IJCLIKANGQOCLK-INIZCTEOSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

569.8
MW (Da)
1.00
ALogP
9
HBA
7
HBD
185.3
PSA (Ų)
0.24
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 C21H22BrClN6O6
MW 569.80
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.60

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.4 9.4 0.4 2
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 9.19 9.19 0.7 1
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.95 8.95 1.1 1
Integrin alpha-V/alpha-5
CHEMBL3430893
 IC50 8.82 8.82 1.5 1
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 8.8 8.8 1.6 1
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 7.19 7.19 64.0 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 0.4 nM 9.4 Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells 17399986
Integrin alpha-V/beta-3 IC50 = 0.4 nM 9.4 Antagonist activity at alphavbeta3 integrin receptor in HEK293 cells after 4 hrs... 24568695
Integrin alpha-V/beta-8 IC50 = 0.65 nM 9.19 Antagonist activity at human recombinant alphavbeta8 integrin receptor expressed... 24568695
Integrin alpha-V/beta-6 IC50 = 1.13 nM 8.95 Antagonist activity at alphavbeta6 integrin receptor in human HT29 cells after 4... 24568695
Integrin alpha-V/alpha-5 IC50 = 1.5 nM 8.82 Antagonist activity at alphavbeta5 integrin receptor in HEK293 cells after 4 hrs... 24568695
Integrin alpha-V/beta-1 IC50 = 1.59 nM 8.8 Antagonist activity at alphavbeta1 integrin receptor in HEK293 cells after 4 hrs... 24568695
Integrin alpha-5/beta-1 IC50 = 64.0 nM 7.19 Antagonist activity at alpha5beta1 integrin receptor in K562 cells after 4 hrs u... 24568695
Integrin alpha-IIb/beta-3 IC50 = 380.0 nM 6.42 Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-f... 24568695

Literature References

PubMed DOI Target Context # Activities
17399986 10.1016/j.bmc.2007.03.034 Integrin alpha-V/beta-3 1
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/alpha-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-5/beta-1 1

Data from ChEMBL 36 via Core Engine