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Compound Detail

CHEMBL5914612

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OCC#Cc1cc(F)c(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5914612
Phase Preclinical
Structure Type MOL
InChI Key HQEUWBAWRATMOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.90
ALogP
7
HBA
1
HBD
73.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N4O2S
MW 442.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 21.0 nM 7.68 Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t... -

Data from ChEMBL 36 via Core Engine