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Compound Detail

CHEMBL461236

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O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461236
Phase Preclinical
Structure Type MOL
InChI Key UPKZNVQHJZHSGN-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.0
MW (Da)
4.22
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClN4O
MW 422.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

Ki 7 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.57 9.57 0.3 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.83 7.83 14.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.63 7.63 23.4 1
Unchecked
CHEMBL612545
 Ki 6.76 6.76 173.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.52 6.52 300.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.98 5.98 1039.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.27 nM 9.57 Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by... 19072656
5-hydroxytryptamine receptor 1A Ki = 14.7 nM 7.83 Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippoc... 19072656
5-hydroxytryptamine receptor 2A Ki = 23.4 nM 7.63 Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cort... 19072656
Unchecked Ki = 173.0 nM 6.76 Displacement of [3H]mesulergine from 5HT2C receptor in CRL:(HA) BR albino guinea... 19072656
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 300.0 nM 6.52 Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clam... 19072656
D(2) dopamine receptor Ki = 1039.0 nM 5.98 Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat... 19072656
D(1A) dopamine receptor Ki = 5500.0 nM 5.26 Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat ... 19072656

Literature References

PubMed DOI Target Context # Activities
19072656 10.1021/jm800689g Mus musculus 3
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