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Compound Detail

CHEMBL1363855

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O=C(CSc1nc2ccccc2o1)NCc1nnc(O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1363855
Phase Preclinical
Structure Type MOL
InChI Key FWTAQNBDGXRMSU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.89
ALogP
7
HBA
2
HBD
101.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O3S
MW 366.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.08 5.08 8340.0 1
Unchecked
CHEMBL612545
 IC50 4.86 4.86 13924.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8340.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13924.0 nM 4.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine