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Compound Detail

CHEMBL3600923

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COc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(OC)cc34)C1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600923
Phase Preclinical
Structure Type MOL
InChI Key PHUGLZHLZIFCMV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.99
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.75
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 C20H18N2O3S
MW 366.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.17

Activity Summary

IC50 3 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.95 4.95 11300.0 1
HCT-116
CHEMBL394
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 11300.0 nM 4.95 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 26226379
HCT-116 IC50 = 20000.0 nM 4.7 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 26226379

Literature References

PubMed DOI Target Context # Activities
26226379 10.1021/acs.jmedchem.5b00910 DNA topoisomerase 1 2
26226379 10.1021/acs.jmedchem.5b00910 A549 1
26226379 10.1021/acs.jmedchem.5b00910 HCT-116 1
26226379 10.1021/acs.jmedchem.5b00910 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine