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Compound Detail

CHEMBL4642940

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Cn1nccc1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642940
Phase Preclinical
Structure Type MOL
InChI Key NEBBLFXFQXPNBT-BEFAXECRSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.78
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2N5O3S
MW 463.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.55 7.55 28.0 1
Unchecked
CHEMBL612545
 IC50 7.55 7.51 28.0 3
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 7.39 7.39 41.0 1
Sodium channel protein type 1 subunit alpha/beta-1/beta-2
CHEMBL4630760
 IC50 4.85 4.85 14000.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 28.0 nM 7.55 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Unchecked IC50 = 28.0 nM 7.55 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 28.0 nM 7.55 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 37.0 nM 7.43 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 41.0 nM 7.39 Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 1 subunit alpha/beta-1/beta-2 IC50 = 14000.0 nM 4.85 Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 96000.0 nM 4.02 Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056

Literature References

PubMed DOI Target Context # Activities
32392056 10.1021/acs.jmedchem.0c00259 No relevant target 3
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 1 subunit alpha/beta-1/beta-2 1
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 5 subunit alpha/beta-1/beta-2 1
32392056 10.1021/acs.jmedchem.0c00259 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32392056 10.1021/acs.jmedchem.0c00259 ADMET 1
32392056 10.1021/acs.jmedchem.0c00259 Cytochrome P450 2C9 1
32392056 10.1021/acs.jmedchem.0c00259 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine