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Compound Detail

CHEMBL191589

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Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCC1)OC(S)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191589
Phase Preclinical
Structure Type MOL
InChI Key VMRFICRSRPCJAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.89
ALogP
4
HBA
1
HBD
50.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3OS
MW 309.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.12

Activity Summary

EC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 0.5 nM 9.3 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