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Compound Detail

CHEMBL4127181

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Cc1ccsc1CN(C(=O)Nc1ccccc1)n1cnnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127181
Phase Preclinical
Structure Type MOL
InChI Key BYUBYSOQYFMTEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.02
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5OS
MW 313.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.66 4.66 22100.0 1
B16-F10
CHEMBL612656
 IC50 4.51 4.51 31080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 22100.0 nM 4.66 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29657100
B16-F10 IC50 = 31080.0 nM 4.51 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100

Literature References

PubMed DOI Target Context # Activities
29657100 10.1016/j.bmcl.2018.03.074 A549 1
29657100 10.1016/j.bmcl.2018.03.074 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 MDA-MB-231 1
29657100 10.1016/j.bmcl.2018.03.074 DU-145 1
29657100 10.1016/j.bmcl.2018.03.074 B16-F10 1

Data from ChEMBL 36 via Core Engine