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Compound Detail

CHEMBL4518342

THPP-1-NC
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CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518342
Name THPP-1-NC
Phase Preclinical
Structure Type MOL
InChI Key HVYWAAXJQNGKRV-UHFFFAOYSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
5.47
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29BrN4O
MW 493.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

Ki 17 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 6.28 6.28 522.0 3
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.24 6.24 575.4 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.15 6.15 707.8 3
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 Ki 5.16 5.16 6890.0 2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 Ki 5.06 5.06 8800.0 2
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 Ki 5.01 5.01 9830.0 2
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha
CHEMBL3878
 Ki 4.65 4.65 22180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Ki = 522.0 nM 6.28 Affinity Biochemical interaction (Fluorescence polarization assay) EUB0000744a P... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Ki = 522.0 nM 6.28 Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE10A -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Ki = 522.0 nM 6.28 Biochemical assay (PDE10A) -
5-hydroxytryptamine receptor 7 Ki = 577.7 nM 6.24 GPCRScan assay: inhibition of 5-HT7A -
5-hydroxytryptamine receptor 7 Ki = 575.44 nM 6.24 GPCRScan assay: inhibition of 5-HT7A -
5-hydroxytryptamine receptor 7 Ki = 577.7 nM 6.24 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000744a HTR7 -
Sigma intracellular receptor 2 Ki = 707.78 nM 6.15 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000744a TMEM97 -
Sigma intracellular receptor 2 Ki = 707.95 nM 6.15 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 707.78 nM 6.15 GPCRScan assay: inhibition of Sigma 2 -
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 6890.0 nM 5.16 Biochemical assay (PDE5A) -
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 6890.0 nM 5.16 Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE5A -
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A Ki = 8800.0 nM 5.06 Biochemical assay (PDE11A) -
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A Ki = 8800.0 nM 5.06 Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE11A -
3',5'-cyclic-AMP phosphodiesterase 4A Ki = 9830.0 nM 5.01 Biochemical assay (PDE4A) -
3',5'-cyclic-AMP phosphodiesterase 4A Ki = 9830.0 nM 5.01 Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE4A -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha Ki = 22180.0 nM 4.65 Biochemical assay (PDE6A) -
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha Ki = 22180.0 nM 4.65 Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE6A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507293 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507293 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507293 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4507293 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507293 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507293 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507293 5-hydroxytryptamine receptor 7 3
- 10.6019/CHEMBL4507293 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507293 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507293 Ribosomal protein S6 kinase alpha-1 2
- 10.6019/CHEMBL4507293 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507293 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine