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Compound Detail

CHEMBL2385102

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Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385102
Phase Preclinical
Structure Type MOL
InChI Key LPXDHIRCWKEQDI-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.73
ALogP
6
HBA
0
HBD
68.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29FN2O4
MW 464.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.06

Activity Summary

Ki 8 meas. best 9.52
IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.52 9.52 0.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.78 7.78 16.7 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.51 7.51 30.6 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.91 6.91 124.3 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.86 6.86 139.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.71 6.71 195.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.41 6.41 389.3 1
Histamine H1 receptor
CHEMBL3943
 Ki 6.26 6.26 549.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.3 nM 9.52 Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ... 23675993
D(2) dopamine receptor Ki = 4.0 nM 8.4 Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15... 23675993
5-hydroxytryptamine receptor 1A Ki = 16.7 nM 7.78 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 3... 23675993
D(3) dopamine receptor Ki = 30.6 nM 7.51 Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl... 23675993
Adrenergic receptor alpha-2 Ki = 124.3 nM 6.91 Displacement of [3H]rauwolscine from alpha-2 adrenergic receptor in rat cerebral... 23675993
Adrenergic receptor alpha-1 Ki = 139.2 nM 6.86 Displacement of [3H]prazosin from alpha-1 adrenergic receptor in rat cerebral co... 23675993
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 195.0 nM 6.71 Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay 23675993
5-hydroxytryptamine receptor 2C Ki = 389.3 nM 6.41 Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after... 23675993
Histamine H1 receptor Ki = 549.8 nM 6.26 Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell... 23675993

Literature References

PubMed DOI Target Context # Activities
23675993 10.1021/jm400408r Voltage-gated inwardly rectifying potassium channel KCNH2 1
23675993 10.1021/jm400408r Adrenergic receptor alpha-2 1
23675993 10.1021/jm400408r Adrenergic receptor alpha-1 1
23675993 10.1021/jm400408r 5-hydroxytryptamine receptor 2C 1
23675993 10.1021/jm400408r Histamine H1 receptor 1
23675993 10.1021/jm400408r D(3) dopamine receptor 1
23675993 10.1021/jm400408r 5-hydroxytryptamine receptor 2A 1
23675993 10.1021/jm400408r 5-hydroxytryptamine receptor 1A 1
23675993 10.1021/jm400408r D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine