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Compound Detail

CHEMBL434104

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CCOC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434104
Phase Preclinical
Structure Type MOL
InChI Key QLBPHWVCKXQXKX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.24
ALogP
6
HBA
0
HBD
60.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O3S
MW 324.36
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.07 4.07 84400.0 1
HOP-92
CHEMBL613889
 IC50 4.06 4.06 87500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 84400.0 nM 4.07 Compound was evaluated for cytotoxicity against MCF-7 cell lines. -
HOP-92 IC50 = 87500.0 nM 4.06 Compound was evaluated for cytotoxicity against HOP-92 cell lines. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00130-8 ADMET 2
- 10.1016/0960-894X(96)00130-8 A2780 2
- 10.1016/0960-894X(96)00130-8 MOLT-4 1
- 10.1016/0960-894X(96)00130-8 WEHI 1
- 10.1016/0960-894X(96)00130-8 HOP-92 1
- 10.1016/0960-894X(96)00130-8 SK-OV-3 1
- 10.1016/0960-894X(96)00130-8 MCF7 1
- 10.1016/0960-894X(96)00130-8 SW-620 1
- 10.1016/0960-894X(96)00130-8 MAC15A 1

Data from ChEMBL 36 via Core Engine