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Compound Detail

CHEMBL5555558

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O=C1C(Cl)=C(NC(Cc2ccc(O)cc2)C(=O)O)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555558
Phase Preclinical
Structure Type MOL
InChI Key MNCDAADLHAQWCP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
2.51
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClNO5
MW 371.78
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.15

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-33-A
CHEMBL2366313
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2870.0 1
SiHa
CHEMBL612542
 IC50 5.17 5.17 6830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-33-A IC50 = 1.0 nM 9.0 Antiproliferative activity against human C-33-A cells assessed as inhibition of ... 38458106
Unchecked IC50 = 2870.0 nM 5.54 Antiproliferative activity against human CaLo cells assessed as inhibition of ce... 38458106
SiHa IC50 = 6830.0 nM 5.17 Antiproliferative activity against human SiHa cells assessed as inhibition of ce... 38458106

Literature References

PubMed DOI Target Context # Activities
38458106 10.1016/j.ejmech.2024.116249 SiHa 1
38458106 10.1016/j.ejmech.2024.116249 Unchecked 1
38458106 10.1016/j.ejmech.2024.116249 C-33-A 1

Data from ChEMBL 36 via Core Engine