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Compound Detail

CHEMBL2324776

PF-05186462
Phase I
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Phase I
O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324776
Name PF-05186462
Phase Phase I
Structure Type MOL
InChI Key ZAGGUCLXSCVDCK-UHFFFAOYSA-N

Known Names

Pf-05186462
7
Targets
8
Activities
1
Assay Types
27
PK Parameters
20
Publications
1
Known Names

Molecular Properties

531.9
MW (Da)
5.40
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C19H10ClF4N5O3S2
MW 531.90
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.89 7.785 13.0 2
Unchecked
CHEMBL612545
 IC50 6.88 6.88 132.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 6.4 6.4 398.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.96 5.96 1101.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.96 5.96 1109.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 5.26 5.26 5450.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.06 5.06 8750.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 17.0 mL.min-1.g-1 Rattus norvegicus
CL 5.0 mL.min-1.g-1 Canis lupus familiaris
CL 40.3 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 1824.0 mL.min-1.kg-1 Rattus norvegicus
CL 364.0 mL.min-1.kg-1 Canis lupus familiaris
CL 1.2 mL.min-1.kg-1 Homo sapiens
CL 745.0 mL.min-1.kg-1 Homo sapiens
CL 40.3 mL.min-1.kg-1 Rattus norvegicus
CL 1.3 mL.min-1.kg-1 Homo sapiens
Cmax 137.62 nM Rattus norvegicus
Cmax 5433.35 nM Canis lupus familiaris
Cmax 9.024 nM Homo sapiens
F 16.0 % Rattus norvegicus
F 54.0 % Canis lupus familiaris
F 101.0 % Homo sapiens
Fu 0.0016 - Homo sapiens
Fu 0.0221 - Rattus norvegicus
Fu 0.0055 - Canis lupus familiaris
Fu 0.000221 - Rattus norvegicus
Fu 1.6e-05 - Homo sapiens
T1/2 6.6 hr Rattus norvegicus
T1/2 4.6 hr Canis lupus familiaris
T1/2 4.5 hr Homo sapiens
Tmax 1.5 hr Rattus norvegicus
Tmax 1.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 13.0 nM 7.89 Inhibition of NaV1.7 ion channel (unknown origin) 23177785
Sodium channel protein type 9 subunit alpha IC50 = 21.0 nM 7.68 Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... 28682065
Unchecked IC50 = 132.0 nM 6.88 Inhibition of dog NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 2 subunit alpha IC50 = 398.0 nM 6.4 Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 8 subunit alpha IC50 = 1109.0 nM 5.96 Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation ... 28682065
Cytochrome P450 2C9 IC50 = 1101.0 nM 5.96 Inhibition of CYP2C9 (unknown origin) 28682065
Sodium channel protein type 9 subunit alpha IC50 = 5450.0 nM 5.26 Inhibition of rat NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 1 subunit alpha IC50 = 8750.0 nM 5.06 Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation ... 28682065

Literature References

PubMed DOI Target Context # Activities
28682065 10.1021/acs.jmedchem.7b00598 Canis familiaris 7
28682065 10.1021/acs.jmedchem.7b00598 Rattus norvegicus 7
32985885 10.1021/acs.jmedchem.0c01033 ADMET 7
28682065 10.1021/acs.jmedchem.7b00598 Homo sapiens 6
28682065 10.1021/acs.jmedchem.7b00598 Unchecked 4
28682065 10.1021/acs.jmedchem.7b00598 No relevant target 4
28682065 10.1021/acs.jmedchem.7b00598 Plasma 3
28682065 10.1021/acs.jmedchem.7b00598 Liver 3
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 9 subunit alpha 2
28682065 10.1021/acs.jmedchem.7b00598 ADMET 2
32985885 10.1021/acs.jmedchem.0c01033 No relevant target 2
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 3A4 1
23177785 10.1016/j.bmcl.2012.10.102 Sodium channel protein type 9 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 10 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 8 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 3 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 2 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 1 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 5 subunit alpha 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine