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Compound Detail

CHEMBL193239

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Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1cccs1)OC(S)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193239
Phase Preclinical
Structure Type MOL
InChI Key WSDIXKLGBBBSFN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
4.84
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.66
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 C19H15N3OS2
MW 365.48
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 0.35 nM 9.46 Effective concentration against alkaline phosphatase activity in human T47D brea... 16078826

Literature References

PubMed DOI Target Context # Activities
16078826 10.1021/jm050358b T47D 1

Data from ChEMBL 36 via Core Engine