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Compound Detail

CHEMBL5290294

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Cc1ccc(Nc2c(C(=O)NOCC(O)CO)cc(Br)c(C)c2C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290294
Phase Preclinical
Structure Type MOL
InChI Key AFFQWGYHTUODJN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.3
MW (Da)
3.44
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25BrN2O4
MW 437.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 5.92 5.92 1210.0 1
HCT-116
CHEMBL394
 IC50 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 1210.0 nM 5.92 Anticancer activity against human DLD-1 cells assessed as reduction in cell viab... 33445154
HCT-116 IC50 = 1420.0 nM 5.85 Anticancer activity against human HCT-116 cells assessed as reduction in cell vi... 33445154

Literature References

PubMed DOI Target Context # Activities
33445154 10.1016/j.ejmech.2020.113149 DLD-1 1
33445154 10.1016/j.ejmech.2020.113149 HCT-116 1

Data from ChEMBL 36 via Core Engine