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Compound Detail

CHEMBL2165620

PF-04991532
🧪 Phase II
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🧪 Phase II
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165620
Name PF-04991532
Phase Phase II
Structure Type MOL
InChI Key GKMLFBRLRVQVJO-ZDUSSCGKSA-N

Known Names

Pf-04991532
2
Targets
3
Activities
1
Assay Types
26
PK Parameters
20
Publications
1
Known Names
1
Indications
1
Mechanisms

Molecular Properties

396.4
MW (Da)
3.76
ALogP
5
HBA
2
HBD
97.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H19F3N4O3
MW 396.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.92

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Hexokinase type IV activator ACTIVATOR Hexokinase-4 ✓ ✓

Indications

Diabetes Mellitus, Type 2

Activity Summary

EC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 7.05 7.05 90.0 1
Hexokinase-4
CHEMBL3882
 EC50 6.72 5.94 190.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Macaca mulatta
CL 35.0 mL.min-1.kg-1 Canis lupus familiaris
CL 51.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 5.1 mL.min-1.kg-1 Homo sapiens
CL 21.2 mL.min-1.kg-1 Macaca fascicularis
CL 9.7 mL.min-1.kg-1 Homo sapiens
F 35.0 % Macaca mulatta
F 18.0 % Canis lupus familiaris
F 18.0 % Rattus norvegicus
Fu - - Rattus norvegicus
Fu 0.13 - Canis lupus familiaris
Fu 0.09 - Rattus norvegicus
Fu 0.21 - Canis lupus familiaris
Fu 0.11 - Rattus norvegicus
Fu 0.09 - Canis lupus familiaris
Fu 0.07 - Rattus norvegicus
Fu 0.13 - Homo sapiens
Fu 0.11 - Macaca mulatta
Fu 0.17 - Canis lupus familiaris
Fu 0.1 - Rattus norvegicus
Fu 0.0011 - Macaca fascicularis
Fu 0.0011 - Homo sapiens
T1/2 1.9 hr Macaca mulatta
T1/2 2.2 hr Canis lupus familiaris
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 90.0 nM 7.05 Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophoto... 22196621
Hexokinase-4 EC50 = 190.0 nM 6.72 Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserve... 22196621
Hexokinase-4 EC50 = 6900.0 nM 5.16 Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-... 22196621

Literature References

PubMed DOI Target Context # Activities
22196621 10.1021/jm2014887 Rattus norvegicus 21
22196621 10.1021/jm2014887 ADMET 13
32985885 10.1021/acs.jmedchem.0c01033 ADMET 8
22196621 10.1021/jm2014887 Canis familiaris 8
22196621 10.1021/jm2014887 Rhesus monkey 8
22196621 10.1021/jm2014887 Hexokinase-4 6
24239482 10.1016/j.bmcl.2013.10.057 ADMET 6
22196621 10.1021/jm2014887 Plasma 4
22196621 10.1021/jm2014887 Hepatocyte 4
22196621 10.1021/jm2014887 Brain 3
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 1B1 2
22196621 10.1021/jm2014887 No relevant target 2
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 1B3 2
22196621 10.1021/jm2014887 Liver 2
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 1A4 1
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 1A1 1
32985885 10.1021/acs.jmedchem.0c01033 No relevant target 1
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 2B1 1
22196621 10.1021/jm2014887 Hexokinase-1 1
22196621 10.1021/jm2014887 Hexokinase-2 1

Data from ChEMBL 36 via Core Engine