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Compound Detail

CHEMBL4791219

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COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791219
Phase Preclinical
Structure Type MOL
InChI Key IPDGYHMKMOICBK-GHXNOFRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.2
MW (Da)
3.37
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12Cl2N2O6
MW 435.22
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.29 9.29 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.514 nM 9.29 Inhibition of human recombinant S100P/RAGE interaction incubated for 1 hr and me... 32707527

Literature References

PubMed DOI Target Context # Activities
32707527 10.1016/j.ejmech.2020.112621 BXPC-3 3
32707527 10.1016/j.ejmech.2020.112621 PANC-1 3
32707527 10.1016/j.ejmech.2020.112621 Unchecked 1

Data from ChEMBL 36 via Core Engine