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Compound Detail

CHEMBL4780458

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O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780458
Phase Preclinical
Structure Type MOL
InChI Key WBFGOFIEIRLCBO-DAFODLJHSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.04
ALogP
7
HBA
1
HBD
106.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F3N7O2
MW 457.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

Ki 9 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.6 6.6 249.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.36 5.5067 437.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.33 6.33 472.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.22 6.22 596.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.94 5.94 1140.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.87 5.87 1338.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.78 5.78 1659.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 249.0 nM 6.6 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a HTR2A -
Sigma intracellular receptor 2 Ki = 437.0 nM 6.36 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a TMEM97 -
Sigma non-opioid intracellular receptor 1 Ki = 472.0 nM 6.33 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a SIGMAR1 -
Alpha-2C adrenergic receptor Ki = 596.0 nM 6.22 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a ADRA2C -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1140.0 nM 5.94 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a GABRA1 -
5-hydroxytryptamine receptor 2B Ki = 1338.0 nM 5.87 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a HTR2B -
5-hydroxytryptamine receptor 2C Ki = 1659.0 nM 5.78 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000540a HTR2C -
Sigma intracellular receptor 2 Ki = 8412.01 nM 5.08 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 8317.64 nM 5.08 GPCRScan assay: inhibition of Sigma 2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507297 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507297 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507297 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507297 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507297 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4507297 Unchecked 8
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4689842 HEK-293T 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507297 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507297 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507297 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507297 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507297 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507297 Ribosomal protein S6 kinase alpha-1 2
- 10.6019/CHEMBL4507297 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine