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Compound Detail

CHEMBL5805300

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O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCCC2c2ccc(Cl)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5805300
Phase Preclinical
Structure Type MOL
InChI Key OCGIYHGXHMLCPX-AFYYWNPRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.0
MW (Da)
4.04
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClF2N4O3S2
MW 500.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 6.44 237.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 237.0 nM 6.62 Electrophysiological Assay : The following patch voltage clamp electrophysiology... -
Unchecked IC50 = 550.0 nM 6.26 Electrophysiological Assay : The following patch voltage clamp electrophysiology... -

Data from ChEMBL 36 via Core Engine