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Compound Detail

CHEMBL2324748

PF-05150122
Phase I
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Phase I
CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324748
Name PF-05150122
Phase Phase I
Structure Type MOL
InChI Key OGBDDOBYHJYBFF-UHFFFAOYSA-N

Known Names

Pf-05150122
7
Targets
8
Activities
1
Assay Types
24
PK Parameters
20
Publications
1
Known Names

Molecular Properties

541.1
MW (Da)
5.00
ALogP
9
HBA
1
HBD
113.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C24H21ClN6O3S2
MW 541.06
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.89

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.72 7.53 19.0 2
Unchecked
CHEMBL612545
 IC50 6.58 6.58 263.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.79 5.79 1636.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.69 5.69 2044.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 5.5 5.5 3140.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.91 4.91 12239.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.75 4.75 17992.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.g-1 Homo sapiens
CL 41.0 mL.min-1.g-1 Rattus norvegicus
CL 23.0 mL.min-1.g-1 Canis lupus familiaris
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Canis lupus familiaris
CL 560.0 mL.min-1.kg-1 Rattus norvegicus
CL 65.0 mL.min-1.kg-1 Canis lupus familiaris
CL 3.6 mL.min-1.kg-1 Homo sapiens
CL 55.0 mL.min-1.kg-1 Homo sapiens
CL 271.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.2 mL.min-1.kg-1 Homo sapiens
Cmax 171.33 nM Rattus norvegicus
Cmax 1.238 nM Homo sapiens
F 68.0 % Rattus norvegicus
F 52.0 % Homo sapiens
Fu 0.0648 - Homo sapiens
Fu 0.125 - Rattus norvegicus
Fu 0.231 - Canis lupus familiaris
Fu 0.00125 - Rattus norvegicus
Fu 0.000648 - Homo sapiens
T1/2 2.2 hr Rattus norvegicus
T1/2 1.1 hr Canis lupus familiaris
T1/2 2.2 hr Homo sapiens
Tmax 0.3 hr 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 IC50 = 19.0 nM 7.72 Inhibition of NaV1.7 ion channel (unknown origin) 23177785
Sodium channel protein type 9 subunit alpha IC50 = 46.0 nM 7.34 Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... 28682065
Unchecked IC50 = 263.0 nM 6.58 Inhibition of dog NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 8 subunit alpha IC50 = 1636.0 nM 5.79 Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 2 subunit alpha IC50 = 2044.0 nM 5.69 Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 9 subunit alpha IC50 = 3140.0 nM 5.5 Inhibition of rat NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Cytochrome P450 3A4 IC50 = 12239.0 nM 4.91 Inhibition of CYP3A4 (unknown origin) 28682065
Cytochrome P450 2C9 IC50 = 17992.0 nM 4.75 Inhibition of CYP2C9 (unknown origin) 28682065

Literature References

PubMed DOI Target Context # Activities
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 Canis familiaris 4
28682065 10.1021/acs.jmedchem.7b00598 No relevant target 4
28682065 10.1021/acs.jmedchem.7b00598 Liver 3
32985885 10.1021/acs.jmedchem.0c01033 No relevant target 3
28682065 10.1021/acs.jmedchem.7b00598 Plasma 3
28682065 10.1021/acs.jmedchem.7b00598 Unchecked 3
28682065 10.1021/acs.jmedchem.7b00598 ADMET 2
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 9 subunit alpha 2
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 2C9 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 MDCKII-LE 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 4 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

Data from ChEMBL 36 via Core Engine