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Compound Detail

CHEMBL1374527

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Cc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1374527
Phase Preclinical
Structure Type MOL
InChI Key HLHPYEQIFQNYFU-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
55.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5S
MW 321.41
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -2.33

Activity Summary

IC50 3 meas. best 6.0
EC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.0567 1000.0 3
BJ
CHEMBL614358
 EC50 4.22 4.22 60568.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 18700.0 nM 4.73 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 36500.0 nM 4.44 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 60568.0 nM 4.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine