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Compound Detail

CHEMBL1698435

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Cc1sc2nc(CSCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nc(O)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1698435
Phase Preclinical
Structure Type MOL
InChI Key HAONQQCKXLXIOQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.48
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN4O3S2
MW 448.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.60

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.11 5.11 7697.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 7697.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine