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Compound Detail

CHEMBL462508

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462508
Phase Preclinical
Structure Type MOL
InChI Key JMYVVZJJTRVCDC-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.87
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.51
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 C24H26Cl2N4O
MW 457.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

Ki 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.0 10.0 0.1 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.39 7.39 41.0 1
Unchecked
CHEMBL612545
 Ki 6.87 6.87 136.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.7 6.7 200.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.099 nM 10.0 Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by... 19072656
5-hydroxytryptamine receptor 1A Ki = 5.0 nM 8.3 Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippoc... 19072656
5-hydroxytryptamine receptor 2A Ki = 41.0 nM 7.39 Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cort... 19072656
Unchecked Ki = 136.0 nM 6.87 Displacement of [3H]mesulergine from 5HT2C receptor in CRL:(HA) BR albino guinea... 19072656
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 200.0 nM 6.7 Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clam... 19072656
D(1A) dopamine receptor Ki = 4600.0 nM 5.34 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 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