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Compound Detail

CHEMBL2325014

PF-05089771
🧪 Phase II
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🧪 Phase II
Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325014
Name PF-05089771
Phase Phase II
Structure Type MOL
InChI Key ZYSCOUXLBXGGIM-UHFFFAOYSA-N

Known Names

Pf-05089771
15
Targets
25
Activities
1
Assay Types
30
PK Parameters
20
Publications
1
Known Names
4
Indications
1
Mechanisms

Molecular Properties

500.4
MW (Da)
5.15
ALogP
7
HBA
3
HBD
123.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C18H12Cl2FN5O3S2
MW 500.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.84

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Sodium channel protein type IX alpha subunit blocker BLOCKER Sodium channel protein type 9 subunit alpha ✓ ✓

Indications

Diabetic Neuropathies Erythromelalgia Toothache Pain

Activity Summary

IC50 25 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 8.31 8.31 4.9 1
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.1 8.1 8.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.07 7.892 8.6 5
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 7.96 5.72 11.0 3
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 7.96 7.96 11.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.8 6.915 16.0 2
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 6.96 6.94 110.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 6.82 6.82 153.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.8 6.78 160.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.52 6.52 299.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.17 6.12 677.0 2
Solute carrier family 22 member 12
CHEMBL6120
 IC50 5.46 5.46 3500.0 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 5.0 5.0 10000.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.62 uL.min-1.(10^6cells)-1 Homo sapiens
CL 641.0 mL.min-1.kg-1 Canis lupus familiaris
CL 4.8 mL.min-1.kg-1 Canis lupus familiaris
CL 447.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 18.0 mL.min-1.g-1 Rattus norvegicus
CL 8.0 mL.min-1.g-1 Canis lupus familiaris
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Canis lupus familiaris
CL 448.0 mL.min-1.kg-1 Rattus norvegicus
CL 360.0 mL.min-1.kg-1 Canis lupus familiaris
CL 0.5 mL.min-1.kg-1 Homo sapiens
CL 350.0 mL.min-1.kg-1 Homo sapiens
CL 40.0 mL.min-1.kg-1 Homo sapiens
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.8 mL.min-1.kg-1 Macaca fascicularis
CL 0.59 mL.min-1.kg-1 Homo sapiens
Cmax 1081.22 nM Rattus norvegicus
Cmax 1994.56 nM Canis lupus familiaris
Cmax 21.98 nM Homo sapiens
Cmax 19985.61 nM Homo sapiens
F 35.0 % Canis lupus familiaris
F 27.0 % Rattus norvegicus
F 27.0 % Rattus norvegicus
F 35.0 % Canis lupus familiaris
F 110.0 % Homo sapiens
Fu 0.005 - Rattus norvegicus
Fu 0.0015 - Homo sapiens
Fu 0.0134 - Rattus norvegicus

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 = 4.9 nM 8.31 Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha IC50 = 8.0 nM 8.1 Inhibition of mouse Nav1.7 in inactivated condition by automated patch-clamp ass... 36092147
Sodium channel protein type 9 subunit alpha IC50 = 8.6 nM 8.07 Inhibition of NaV1.7 ion channel (unknown origin) 23177785
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of human Nav1.7 expressed in HEK293 cells 28389149
Sodium channel protein type 5 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells measur... 28465103
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells by voltage clam... 29029933
Sodium channel protein type 7 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 13.0 nM 7.89 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Unchecked IC50 = 16.0 nM 7.8 Inhibition of dog NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 9 subunit alpha IC50 = 31.0 nM 7.51 Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia... 28385504
Sodium channel protein type 2 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 2 subunit alpha IC50 = 119.0 nM 6.92 Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 9 subunit alpha IC50 = 153.0 nM 6.82 Inhibition of rat NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 8 subunit alpha IC50 = 160.0 nM 6.8 Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 8 subunit alpha IC50 = 173.0 nM 6.76 Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation ... 28682065
Cytochrome P450 2C9 IC50 = 299.0 nM 6.52 Inhibition of CYP2C9 (unknown origin) 28682065
Sodium channel protein type 1 subunit alpha IC50 = 677.0 nM 6.17 Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 1 subunit alpha IC50 = 850.0 nM 6.07 Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay 31012583
Unchecked IC50 = 926.0 nM 6.03 Inhibition of rhesus monkey Nav1.7 at voltage yielding 20% channel inactivation ... 36092147

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00190D ADMET 11
32985885 10.1021/acs.jmedchem.0c01033 ADMET 11
28682065 10.1021/acs.jmedchem.7b00598 Homo sapiens 8
28682065 10.1021/acs.jmedchem.7b00598 Canis familiaris 7
31012583 10.1021/acs.jmedchem.8b01906 Unchecked 7
28682065 10.1021/acs.jmedchem.7b00598 Rattus norvegicus 7
- 10.6019/CHEMBL3301361 ADMET 4
28682065 10.1021/acs.jmedchem.7b00598 Unchecked 4
32985885 10.1021/acs.jmedchem.0c01033 No relevant target 3
28682065 10.1021/acs.jmedchem.7b00598 Liver 3
28682065 10.1021/acs.jmedchem.7b00598 No relevant target 3
28682065 10.1021/acs.jmedchem.7b00598 Plasma 3
28385504 10.1016/j.bmcl.2017.03.043 Plasma 3
- 10.6019/CHEMBL3301361 No relevant target 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
28682065 10.1021/acs.jmedchem.7b00598 ADMET 2
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 9 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
28389149 10.1016/j.bmcl.2017.03.085 Sodium channel protein type 9 subunit alpha 1
36092147 10.1039/d2md00081d Unchecked 1

Data from ChEMBL 36 via Core Engine