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Compound Detail

CHEMBL3092562

PF-05180999
Phase I
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Phase I
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092562
Name PF-05180999
Phase Phase I
Structure Type MOL
InChI Key CLGCHUKGBICQTE-UHFFFAOYSA-N

Known Names

Pf-05180999 PF-999
3
Targets
13
Activities
2
Assay Types
20
PK Parameters
20
Publications
2
Known Names
2
Indications

Molecular Properties

414.4
MW (Da)
3.12
ALogP
8
HBA
0
HBD
77.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C19H17F3N8
MW 414.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.73

Indications

Migraine Disorders Schizophrenia

Activity Summary

IC50 10 meas. best 9.0
Ki 3 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 9.0 8.917 1.0 10
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL4650
 Ki 8.38 8.38 4.2 1
Unchecked
CHEMBL612545
 Ki 8.26 8.17 5.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 312.0 ng.hr.mL-1 Rattus norvegicus
AUC 141.0 ng.hr.mL-1 Rattus norvegicus
AUC 4120.0 ng.hr.mL-1 Canis lupus familiaris
AUC 431.0 ng.hr.mL-1 Canis lupus familiaris
CL 52.0 mL.min-1.kg-1 Homo sapiens
CL 44.0 mL.min-1.kg-1 Homo sapiens
CL 122.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.3 mL.min-1.kg-1 Canis lupus familiaris
Cmax 875.97 nM Rattus norvegicus
Cmax 2461.39 nM Rattus norvegicus
Cmax 4271.24 nM Canis lupus familiaris
Cmax 707.05 nM Canis lupus familiaris
F 44.0 % Rattus norvegicus
F 57.0 % Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
T1/2 4.1 hr Canis lupus familiaris
T1/2 5.0 hr Canis lupus familiaris
Tmax 0.08 hr Rattus norvegicus
Tmax 0.25 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of recombinant human full length PDE2A3 expressed in insect SF-21 cel... 24189054
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of human full length PDE2a using cGMP as substrate by Scintillation p... 28165743
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of PDE2A (unknown origin) 28759228
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using... 28796496
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of PDE2 (unknown origin) 35144038
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Inhibition of PDE2A (unknown origin) 34042442
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.6 nM 8.8 Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 ... 29293004
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.61 nM 8.79 Inhibition Assay: The activity of the test substances on human full-length PDE2A... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.61 nM 8.79 Inhibition Assay: The activity of the test substances on human full-length PDE2A... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.61 nM 8.79 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 4.2 nM 8.38 Displacement of radiolabeled 4-(azetidin-1-yl)-3-[5-[4-(trifluoromethyl)phenyl]-... 29293004
Unchecked Ki = 5.5 nM 8.26 Displacement of radiolabeled 4-(azetidin-1-yl)-3-[5-[4-(trifluoromethyl)phenyl]-... 29293004
Unchecked Ki = 8.4 nM 8.08 Displacement of radiolabeled 4-(azetidin-1-yl)-3-[5-[4-(trifluoromethyl)phenyl]-... 29293004

Literature References

PubMed DOI Target Context # Activities
29293004 10.1021/acs.jmedchem.7b01466 Rattus norvegicus 27
29293004 10.1021/acs.jmedchem.7b01466 Unchecked 18
29293004 10.1021/acs.jmedchem.7b01466 Canis familiaris 16
29293004 10.1021/acs.jmedchem.7b01466 Mus musculus 15
29293004 10.1021/acs.jmedchem.7b01466 ADMET 14
29293004 10.1021/acs.jmedchem.7b01466 Liver 7
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 1A2 3
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 2D6 2
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 2C19 2
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 2C9 2
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 2B6 2
29293004 10.1021/acs.jmedchem.7b01466 Cytochrome P450 3A 2
29293004 10.1021/acs.jmedchem.7b01466 cGMP-dependent 3',5'-cyclic phosphodiesterase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29293004 10.1021/acs.jmedchem.7b01466 Plasma 1
29293004 10.1021/acs.jmedchem.7b01466 No relevant target 1
28165743 10.1021/acs.jmedchem.6b01793 ADMET 1
28165743 10.1021/acs.jmedchem.6b01793 Unchecked 1
24189054 10.1016/j.bmcl.2013.10.014 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
24189054 10.1016/j.bmcl.2013.10.014 Unchecked 1

Data from ChEMBL 36 via Core Engine