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Compound Detail

CHEMBL4752561

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COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752561
Phase Preclinical
Structure Type MOL
InChI Key LMWVEVSLAFDIRE-QFIPXVFZSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
4.53
ALogP
7
HBA
0
HBD
78.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3N6O2
MW 496.49
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.51

Activity Summary

Ki 17 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.42 6.4133 380.2 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.13 6.0967 741.3 3
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.86 5.86 1380.4 3
Unchecked
CHEMBL612545
 Ki 5.36 5.325 4365.2 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.31 5.3033 4897.8 3
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.29 5.29 5066.5 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 380.19 nM 6.42 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 390.58 nM 6.41 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 390.58 nM 6.41 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000739a SLC6A4 -
Sigma intracellular receptor 2 Ki = 741.31 nM 6.13 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 834.75 nM 6.08 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 834.75 nM 6.08 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000739a TMEM97 -
Alpha-1A adrenergic receptor Ki = 1394.44 nM 5.86 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000739a ADRA1A -
Alpha-1A adrenergic receptor Ki = 1380.38 nM 5.86 GPCRScan assay: inhibition of Alpha1A -
Alpha-1A adrenergic receptor Ki = 1394.44 nM 5.86 GPCRScan assay: inhibition of Alpha1A -
Unchecked Ki = 4365.16 nM 5.36 GPCRScan assay: inhibition of GABA/PBR -
D(4) dopamine receptor Ki = 4897.79 nM 5.31 GPCRScan assay: inhibition of D4 -
D(4) dopamine receptor Ki = 4950.66 nM 5.3 GPCRScan assay: inhibition of D4 -
D(4) dopamine receptor Ki = 4950.66 nM 5.3 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000739a DRD4 -
Unchecked Ki = 5066.47 nM 5.29 GPCRScan assay: inhibition of GABA/PBR -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 5066.47 nM 5.29 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000739a GABRA1 -
Alpha-1B adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1B -
Alpha-1B adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507289 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507289 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507289 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507289 Unchecked 10
- 10.6019/CHEMBL4507289 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507289 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507289 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507289 Alpha-1A adrenergic receptor 3
- 10.6019/CHEMBL4507289 D(4) dopamine receptor 3
- 10.6019/CHEMBL4507289 Alpha-1B adrenergic receptor 3
- 10.6019/CHEMBL4507289 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507289 Sodium-dependent serotonin transporter 3
- 10.6019/CHEMBL4507289 ALK tyrosine kinase receptor 3

Data from ChEMBL 36 via Core Engine