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Compound Detail

CHEMBL1986319

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COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986319
Phase Preclinical
Structure Type MOL
InChI Key BZGQQSTXWVOVJD-FSJBWODESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
2.76
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.35
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 C20H16FN3O5S
MW 429.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

IC50 4 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.5 5.0067 3170.0 3
H9c2
CHEMBL614576
 IC50 5.1 5.1 7923.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3170.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 7923.0 nM 5.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 14141.0 nM 4.85 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 21200.0 nM 4.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine