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Compound Detail

CHEMBL5266050

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O=C(Cn1cnc2c(c1=O)C1CCCCC1S2)Nc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266050
Phase Preclinical
Structure Type MOL
InChI Key HWHWCVZGHHIDDW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.13
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O4S
MW 400.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.31 5.31 4860.0 1
HCT-116
CHEMBL394
 IC50 5.31 5.31 4860.0 1
HepG2
CHEMBL395
 IC50 5.31 5.31 4860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4860.0 nM 5.31 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... 32791404
HepG2 IC50 = 4860.0 nM 5.31 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... 32791404
HCT-116 IC50 = 4860.0 nM 5.31 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth b... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 HepG2 1
32791404 10.1016/j.ejmech.2020.112679 HCT-116 1

Data from ChEMBL 36 via Core Engine