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Compound Detail

CHEMBL4642726

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Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642726
Phase Preclinical
Structure Type MOL
InChI Key GHOSFOBBUGQTRM-WBMJQRKESA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.00
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.64
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 C19H19F2N5O3S
MW 435.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.24 7.03 58.0 6
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 6.75 6.75 180.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 58.0 nM 7.24 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 58.0 nM 7.24 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 58.0 nM 7.24 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 150.0 nM 6.82 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 150.0 nM 6.82 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 150.0 nM 6.82 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 180.0 nM 6.75 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 1300.0 nM 5.89 Inhibition of mouse NaV1.7/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 4
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
32392056 10.1021/acs.jmedchem.0c00259 Cytochrome P450 3A4 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

Data from ChEMBL 36 via Core Engine