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Compound Detail

CHEMBL3577885

PF-05105679
Phase I
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Phase I
C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577885
Name PF-05105679
Phase Phase I
Structure Type MOL
InChI Key BXNMZRPTQFVRFA-QGZVFWFLSA-N

Known Names

PF 5105679 Pf-05105679
3
Targets
13
Activities
2
Assay Types
15
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

428.5
MW (Da)
5.48
ALogP
3
HBA
1
HBD
70.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C26H21FN2O3
MW 428.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.41

Indications

Pain

Activity Summary

IC50 10 meas. best 7.86
Ki 3 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 7.86 7.076 13.8 10
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.99 5.99 1022.1 1
Unchecked
CHEMBL612545
 Ki 5.99 5.99 1022.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 19.8 mL.min-1.kg-1 Rattus norvegicus
CL 618.0 mL.min-1.kg-1 Rattus norvegicus
CL 31.0 mL.min-1.kg-1 Canis lupus familiaris
CL 462.0 mL.min-1.kg-1 Canis lupus familiaris
F 29.0 % Rattus norvegicus
F 62.0 % Rattus norvegicus
F 92.0 % Canis lupus familiaris
Fu 0.012 - Homo sapiens
Fu 0.033 - Rattus norvegicus
Fu 0.07 - Cavia porcellus
Fu 0.067 - Canis lupus familiaris
T1/2 3.6 hr Rattus norvegicus
T1/2 3.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily M member 8 IC50 = 13.8 nM 7.86 Voltage activation at 12 °C -
Transient receptor potential cation channel subfamily M member 8 IC50 = 13.8 nM 7.86 Selectivity interaction (Voltage activation assay (using HEK-293 cells at 12°C))... -
Transient receptor potential cation channel subfamily M member 8 IC50 = 29.6 nM 7.53 Transients WS-12 activation -
Transient receptor potential cation channel subfamily M member 8 IC50 = 103.0 nM 6.99 Antagonist activity against human TRPM8 by single cell patch clamp electrophysio... 25893043
Transient receptor potential cation channel subfamily M member 8 IC50 = 103.0 nM 6.99 Voltage activation at room temperature -
Transient receptor potential cation channel subfamily M member 8 IC50 = 103.0 nM 6.99 Affinity On-target Cellular interaction (Clamp electrophysiology (Ephys) assay (... -
Transient receptor potential cation channel subfamily M member 8 IC50 = 181.0 nM 6.74 Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells... 25893043
Transient receptor potential cation channel subfamily M member 8 IC50 = 181.0 nM 6.74 WS-12 ((2S,5R)-2-isopropyl-N-(4-methoxyphenyl)-5-methylcyclohexanecarboximide) a... -
Transient receptor potential cation channel subfamily M member 8 IC50 = 181.0 nM 6.74 Affinity Biochemical interaction (FLIPR assay) EUB0000304b TRPM8 -
Transient receptor potential cation channel subfamily M member 8 IC50 = 480.0 nM 6.32 Cold activation -
Unchecked Ki = 1022.12 nM 5.99 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 1023.29 nM 5.99 GPCRScan assay: inhibition of GABA/PBR -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1022.12 nM 5.99 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000304b GABRA1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507296 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507296 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507296 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507296 Unchecked 10
- 10.6019/CHEMBL4689842 U2OS 9
25893043 10.1021/ml500479v Rattus norvegicus 9
- 10.6019/CHEMBL4507296 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
25893043 10.1021/ml500479v Canis familiaris 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507296 Transient receptor potential cation channel subfamily M member 8 5
- 10.6019/CHEMBL4507296 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507296 Hepatocyte growth factor receptor 3
25893043 10.1021/ml500479v Plasma 3
25893043 10.1021/ml500479v Homo sapiens 3

Data from ChEMBL 36 via Core Engine