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Compound Detail

CHEMBL4566600

PPTN-NC
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Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566600
Name PPTN-NC
Phase Preclinical
Structure Type MOL
InChI Key MDSNOUPPFQBVBS-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
7.67
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F3NO2
MW 489.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.18

Activity Summary

Ki 15 meas. best 5.93
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.93 5.93 1168.7 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.77 5.77 1698.2 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.74 5.74 1819.7 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.67 5.67 2138.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.54 5.54 2857.6 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.49 5.49 3235.9 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.44 5.44 3601.6 2
P2Y purinoceptor 14
CHEMBL4518
 IC50 5.36 5.36 4381.0 1
P2Y purinoceptor 14
CHEMBL4518
 Ki 5.07 5.07 8614.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1168.69 nM 5.93 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1174.9 nM 5.93 GPCRScan assay: inhibition of Sigma 1 -
Sigma intracellular receptor 2 Ki = 1704.51 nM 5.77 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1698.24 nM 5.77 GPCRScan assay: inhibition of Sigma 2 -
Alpha-2B adrenergic receptor Ki = 1836.54 nM 5.74 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 1819.7 nM 5.74 GPCRScan assay: inhibition of Alpha2B -
D(1A) dopamine receptor Ki = 2150.8 nM 5.67 GPCRScan assay: inhibition of D1 -
D(1A) dopamine receptor Ki = 2137.96 nM 5.67 GPCRScan assay: inhibition of D1 -
D(1B) dopamine receptor Ki = 2857.59 nM 5.54 GPCRScan assay: inhibition of D5 -
D(1B) dopamine receptor Ki = 2884.03 nM 5.54 GPCRScan assay: inhibition of D5 -
Beta-3 adrenergic receptor Ki = 3260.62 nM 5.49 GPCRScan assay: inhibition of Beta3 -
Beta-3 adrenergic receptor Ki = 3235.94 nM 5.49 GPCRScan assay: inhibition of Beta3 -
Alpha-1B adrenergic receptor Ki = 3601.64 nM 5.44 GPCRScan assay: inhibition of Alpha1B -
Alpha-1B adrenergic receptor Ki = 3630.78 nM 5.44 GPCRScan assay: inhibition of Alpha1B -
P2Y purinoceptor 14 IC50 = 4381.0 nM 5.36 FLIPR assay -
P2Y purinoceptor 14 Ki = 8614.0 nM 5.07 Binding assay (no HSA) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507292 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507292 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507292 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507292 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507292 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4507292 Unchecked 8
- 10.6019/CHEMBL4507292 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507292 Beta-3 adrenergic receptor 3
- 10.6019/CHEMBL4507292 P2Y purinoceptor 14 3
- 10.6019/CHEMBL4507292 D(1B) dopamine receptor 3
- 10.6019/CHEMBL4507292 Alpha-2B adrenergic receptor 3
- 10.6019/CHEMBL4507292 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507292 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507292 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507292 Alpha-1B adrenergic receptor 3
- 10.6019/CHEMBL4507292 D(1A) dopamine receptor 3
- 10.6019/CHEMBL4507292 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507292 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507292 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL4507292 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine