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Compound Detail

CHEMBL5928632

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CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5928632
Phase Preclinical
Structure Type MOL
InChI Key FDLRDRBESBJAAV-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26FN3O3
MW 363.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.57

Activity Summary

Ki 6 meas. best 9.4
IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.4 9.18 0.4 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.15 9.035 0.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.67 6.62 214.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.15 5.075 7100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.4 nM 9.4 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
5-hydroxytryptamine receptor 7 Ki = 0.7 nM 9.15 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
5-hydroxytryptamine receptor 2A Ki = 1.1 nM 8.96 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
5-hydroxytryptamine receptor 7 Ki = 1.2 nM 8.92 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
D(2) dopamine receptor Ki = 214.0 nM 6.67 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
D(2) dopamine receptor Ki = 267.0 nM 6.57 Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7100.0 nM 5.15 Inhibitory Activity for hERG Channel: Extracellular and intracellular fluids use... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9900.0 nM 5.0 Inhibitory Activity for hERG Channel: Extracellular and intracellular fluids use... -

Data from ChEMBL 36 via Core Engine