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Compound Detail

CHEMBL3799512

TP-004
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Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799512
Name TP-004
Phase Preclinical
Structure Type MOL
InChI Key BNTAEJNPQLMGDJ-LLVKDONJSA-N
3
Targets
9
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
2.92
ALogP
5
HBA
2
HBD
77.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C17H16F3N5O
MW 363.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

Ki 4 meas. best 5.8
IC50 3 meas. best 8.3
EC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
 IC50 8.3 7.9867 5.0 3
Methionine aminopeptidase 2
CHEMBL3922
 EC50 7.82 7.82 15.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.8 5.79 1584.9 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.34 5.34 4538.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 15084.0 ng.hr.mL-1 Mus musculus
CL 18.0 mL.min-1.kg-1 Mus musculus
F 58.0 % Mus musculus
T1/2 2.0 hr Mus musculus
Vd 1.25 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 IC50 = 5.0 nM 8.3 Reversal inhibition of full length recombinant human MetAP2 expressed in baculov... 27155900
Methionine aminopeptidase 2 IC50 = 7.0 nM 8.15 Biochemical activity-MetAP2 using Mn -
Methionine aminopeptidase 2 EC50 = 15.0 nM 7.82 Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma afte... 27155900
Methionine aminopeptidase 2 EC50 = 15.0 nM 7.82 Cellular assay: Cell activity Western Blot Nmet14-3-3gamma HUVEC -
Methionine aminopeptidase 2 IC50 = 31.0 nM 7.51 Biochemical activity-MetAP2 using Co -
Sodium-dependent dopamine transporter Ki = 1584.89 nM 5.8 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 1679.0 nM 5.78 GPCRScan assay: inhibition of DAT -
GABA-A receptor; anion channel Ki = 4538.0 nM 5.34 GPCRScan assay: inhibition of GABAA/BZP -
GABA-A receptor; anion channel Ki = 4570.88 nM 5.34 GPCRScan assay: inhibition of GABAA/BZP -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507303 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507303 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507303 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507303 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507303 Mast/stem cell growth factor receptor Kit 9
27155900 10.1016/j.bmcl.2016.04.073 Mus musculus 8
- 10.6019/CHEMBL4507303 Unchecked 8
- 10.6019/CHEMBL4507303 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507303 GABA-A receptor; anion channel 4
- 10.6019/CHEMBL4507303 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507303 Methionine aminopeptidase 2 3
- 10.6019/CHEMBL4507303 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507303 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4507303 Serine/threonine-protein kinase B-raf 2
27155900 10.1016/j.bmcl.2016.04.073 Methionine aminopeptidase 2 2
- 10.6019/CHEMBL4507303 Macrophage colony-stimulating factor 1 receptor 2
- 10.6019/CHEMBL4507303 Tyrosine-protein kinase JAK1 2
- 10.6019/CHEMBL4507303 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL4507303 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507303 Ribosomal protein S6 kinase alpha-1 2

Data from ChEMBL 36 via Core Engine