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Compound Detail

CHEMBL1490293

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CC1CCc2c(sc(NC(=O)CSc3nc[nH]n3)c2C#N)C1

Basic Information

ChEMBL ID CHEMBL1490293
Phase Preclinical
Structure Type MOL
InChI Key PDJOHLRFTROLDZ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.59
ALogP
6
HBA
2
HBD
94.5
PSA (Ų)
0.84
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 C14H15N5OS2
MW 333.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.73

Activity Summary

EC50 3 meas. best 6.63
IC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.68 6.445 209.0 2
Unchecked
CHEMBL612545
EC50 6.63 6.53 232.0 3
Jurkat
CHEMBL397
IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine