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Compound Detail

CHEMBL2110195

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CC(C)(C)C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2110195
Phase Preclinical
Structure Type MOL
InChI Key TZHPMUDTJGJDTC-WJDWOHSUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.83
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O4
MW 435.31
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 10.3 9.365 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 0.05 nM 10.3 Inhibition of VLA-4 to VCAM-1 binding 12617895
Integrin alpha-4/beta-1 IC50 = 3.7 nM 8.43 Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay 12617895

Literature References

PubMed DOI Target Context # Activities
12617895 10.1016/s0960-894x(03)00019-2 Integrin alpha-4/beta-1 2
12617895 10.1016/s0960-894x(03)00019-2 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine