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Compound Detail

CHEMBL4293926

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Cc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293926
Phase Preclinical
Structure Type MOL
InChI Key JRLPCADWQFCHPP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.99
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S
MW 386.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.24 4.24 57000.0 1
HCT-116
CHEMBL394
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 57000.0 nM 4.24 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 30109001
HCT-116 IC50 = 98000.0 nM 4.01 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C Unchecked 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine