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Compound Detail

CHEMBL495573

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COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495573
Phase Preclinical
Structure Type MOL
InChI Key GPANICKLGIVBML-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.36
ALogP
5
HBA
0
HBD
42.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O2
MW 442.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

Ki 6 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.07 8.07 8.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.48 7.48 33.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.7 6.7 200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 Ki 5.87 5.87 1360.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.45 5.45 3530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 8.6 nM 8.07 Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by... 19072656
5-hydroxytryptamine receptor 1A Ki = 33.0 nM 7.48 Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippoc... 19072656
5-hydroxytryptamine receptor 2A Ki = 200.0 nM 6.7 Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cort... 19072656
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 260.0 nM 6.58 Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clam... 19072656
Unchecked Ki = 1360.0 nM 5.87 Displacement of [3H]mesulergine from 5HT2C receptor in CRL:(HA) BR albino guinea... 19072656
D(2) dopamine receptor Ki = 3530.0 nM 5.45 Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat... 19072656

Literature References

PubMed DOI Target Context # Activities
19072656 10.1021/jm800689g Voltage-gated inwardly rectifying potassium channel KCNH2 1
19072656 10.1021/jm800689g Unchecked 1
19072656 10.1021/jm800689g 5-hydroxytryptamine receptor 2A 1
19072656 10.1021/jm800689g 5-hydroxytryptamine receptor 1A 1
19072656 10.1021/jm800689g D(3) dopamine receptor 1
19072656 10.1021/jm800689g D(2) dopamine receptor 1
19072656 10.1021/jm800689g D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine