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Compound Detail

CHEMBL4290579

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O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290579
Phase Preclinical
Structure Type MOL
InChI Key FPERPEQIXLOVIK-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.11
ALogP
6
HBA
1
HBD
85.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O3S
MW 442.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

IC50 10 meas. best 8.54
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.54 8.346 2.9 5
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.15 8.15 7.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 8.15 8.15 7.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 7.35 7.35 45.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.04 7.04 92.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.96 6.96 110.0 1
Mus musculus
CHEMBL375
 EC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.9 mL.min-1.kg-1 Canis lupus familiaris
CL 9.6 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Mus musculus
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Mus musculus
CL 6.4 mL.min-1.kg-1 Homo sapiens
CL 1.7 mL.min-1.kg-1 Rattus norvegicus
CL 4.1 mL.min-1.kg-1 Canis lupus familiaris
CL 6.2 mL.min-1.kg-1 Mus musculus
T1/2 2.4 hr Rattus norvegicus
T1/2 1.2 hr Canis lupus familiaris
T1/2 4.8 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 2.92 nM 8.54 Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage cl... -
Sodium channel protein type 9 subunit alpha IC50 = 3.0 nM 8.52 Inhibition of inactivated state of recombinant human NaV1.7 expressed in HEK293 ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 3.0 nM 8.52 Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage cl... -
Sodium channel protein type 2 subunit alpha IC50 = 7.0 nM 8.15 Inhibition of inactivated state of recombinant human NaV1.2 expressed in HEK293 ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 7.0 nM 8.15 Inhibition of inactivated state of recombinant wild type human NaV1.7 expressed ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 7.0 nM 8.15 Inhibition of inactivated state of mouse NaV1.7 assessed as decrease in sodium c... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 10.0 nM 8.0 Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cel... 29737846
Sodium channel protein type 1 subunit alpha IC50 = 45.0 nM 7.35 Inhibition of inactivated state of recombinant human NaV1.1 expressed in HEK293 ... 29737846
Sodium channel protein type 8 subunit alpha IC50 = 92.0 nM 7.04 Inhibition of inactivated state of recombinant human NaV1.6 expressed in HEK293 ... 29737846
Sodium channel protein type 5 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of inactivated state of recombinant human NaV1.5 expressed in HEK293 ... 29737846
Mus musculus EC50 = 500.0 nM 6.3 Antinociceptive activity in po dosed FVB hSCN9a Tg inherited erythromelalgia mou... 29737846

Literature References

PubMed DOI Target Context # Activities
29737846 10.1021/acs.jmedchem.7b01826 ADMET 15
- 10.6019/CHEMBL5303304 Fibroblast 7
29737846 10.1021/acs.jmedchem.7b01826 Mus musculus 7
- 10.6019/CHEMBL5303304 U2OS 6
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 9 subunit alpha 6
29737846 10.1021/acs.jmedchem.7b01826 Unchecked 4
- 10.6019/CHEMBL5303304 HEK-293T 3
29737846 10.1021/acs.jmedchem.7b01826 Canis familiaris 3
29737846 10.1021/acs.jmedchem.7b01826 Rattus norvegicus 3
29737846 10.1021/acs.jmedchem.7b01826 No relevant target 2
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 2D6 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
29737846 10.1021/acs.jmedchem.7b01826 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29737846 10.1021/acs.jmedchem.7b01826 Nuclear receptor subfamily 1 group I member 2 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 2C9 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 1A2 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 3A4 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 1 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 2 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine