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Compound Detail

CHEMBL3601522

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CN1c2ccsc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601522
Phase Preclinical
Structure Type MOL
InChI Key UJNXQCRYWBUUFA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.08
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2S
MW 325.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.8 4.8 15800.0 1
HCT-116
CHEMBL394
 IC50 4.63 4.63 23600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 15800.0 nM 4.8 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 26226379
HCT-116 IC50 = 23600.0 nM 4.63 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 HCT-116 1
26226379 10.1021/acs.jmedchem.5b00910 A549 1
26226379 10.1021/acs.jmedchem.5b00910 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine