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Compound Detail

CHEMBL239479

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Cn1ccnc1Sc1cc(C(=O)Nc2ccc(C#N)cc2)c(N)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239479
Phase Preclinical
Structure Type MOL
InChI Key ZZZLHEAQQDWBLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.42
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.69
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 C18H14FN5OS
MW 367.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.17

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.02 4.02 96100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 96100.0 nM 4.02 Inhibition of rabbit muscle GPa 17719791

Literature References

PubMed DOI Target Context # Activities
17719791 10.1016/j.bmc.2007.08.003 Unchecked 1

Data from ChEMBL 36 via Core Engine