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Compound Detail

CHEMBL4082756

TP-024
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Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082756
Name TP-024
Phase Preclinical
Structure Type MOL
InChI Key TYXSIXOYTBHZFA-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.73
ALogP
4
HBA
1
HBD
73.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H16F4N4O
MW 392.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.90

Activity Summary

EC50 12 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 52
CHEMBL4105791
 EC50 7.15 6.95 71.0 3
G-protein coupled receptor 52
CHEMBL3297639
 EC50 7.12 7.048 75.0 5
G protein-coupled receptor
CHEMBL4524044
 EC50 6.87 6.845 134.0 2
G protein-coupled receptor 52
CHEMBL6066828
 EC50 6.87 6.845 134.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 10.41 ug.hr/g Mus musculus
AUC 6200.0 ng.hr.mL-1 Mus musculus
AUC 3.731 ug.hr/g Mus musculus
AUC 2433.0 ng.hr.mL-1 Mus musculus
AUC 383.9 ng.hr.mL-1 Rattus norvegicus
CL 23.48 mL.min-1.kg-1 Rattus norvegicus
Cmax 2.33 ug/g Mus musculus
Cmax 3081.35 nM Mus musculus
Cmax 1.018 ug/g Mus musculus
Cmax 1753.49 nM Mus musculus
F 53.8 % Rattus norvegicus
MRT 3.25 hr Mus musculus
MRT 3.54 hr Mus musculus
MRT 2.06 hr Mus musculus
MRT 2.29 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 52 EC50 = 71.0 nM 7.15 Agonist activity at mouse GPR52 28433511
G-protein coupled receptor 52 EC50 = 75.0 nM 7.12 Agonist activity at human GPR52 expressed in CHO cells assessed as increase in c... 28433511
G-protein coupled receptor 52 EC50 = 93.0 nM 7.03 CHO-based cAMP assay (human) -
G-protein coupled receptor 52 EC50 = 93.0 nM 7.03 Affinity Phenotypic Cellular interaction (Alphascreen (cAMP increase in human GP... -
G-protein coupled receptor 52 EC50 = 93.0 nM 7.03 Affinity On-target Cellular interaction (Cell-based cAMP assay) EUB0000317b GPR5... -
G-protein coupled receptor 52 EC50 = 93.33 nM 7.03 Agonist activity at human GPR52 expressed in CHO cells assessed as increase in i... 28851764
G protein-coupled receptor EC50 = 134.0 nM 6.87 CHO-based cAMP assay (rat) -
G protein-coupled receptor 52 EC50 = 134.9 nM 6.87 Agonist activity at rat GPR52 expressed in CHO cells assessed as increase in int... 28851764
G-protein coupled receptor 52 EC50 = 141.0 nM 6.85 CHO-based cAMP assay (mouse) -
G-protein coupled receptor 52 EC50 = 141.25 nM 6.85 Agonist activity at mouse GPR52 expressed in CHO cells assessed as increase in i... 28851764
G protein-coupled receptor EC50 = 151.0 nM 6.82 cAMP increase in rat primary cultured striatal neurons -
G protein-coupled receptor 52 EC50 = 151.36 nM 6.82 Agonist activity at GPR52 in rat Striatal neuron assessed as increase in intrace... 28851764

Literature References

PubMed DOI Target Context # Activities
28851764 10.1124/jpet.117.242925 Mus musculus 18
28851764 10.1124/jpet.117.242925 Unchecked 17
- 10.6019/CHEMBL4507305 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507305 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507305 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4507305 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
28433511 10.1016/j.bmc.2017.03.064 Plasma 9
- 10.6019/CHEMBL4507305 Mast/stem cell growth factor receptor Kit 9
28433511 10.1016/j.bmc.2017.03.064 Brain 8
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4507305 Unchecked 8
28851764 10.1124/jpet.117.242925 G protein-coupled receptor 52 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
28851764 10.1124/jpet.117.242925 G-protein coupled receptor 52 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
28433511 10.1016/j.bmc.2017.03.064 G-protein coupled receptor 52 4

Data from ChEMBL 36 via Core Engine