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Compound Detail

CHEMBL5914751

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O=S(=O)(Nc1ccncn1)c1c(F)cc(O[C@H]2CCCC[C@@H]2c2cn[nH]c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5914751
Phase Preclinical
Structure Type MOL
InChI Key MOTDAWUVEKRASC-PBHICJAKSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.38
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F2N5O3S
MW 435.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.37 7.145 43.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 43.0 nM 7.37 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 43.0 nM 7.37 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 43.0 nM 7.37 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 120.0 nM 6.92 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 120.0 nM 6.92 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 120.0 nM 6.92 Electrophysiological Assay: Current record was obtained by an automated patch cl... -

Data from ChEMBL 36 via Core Engine