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Compound Detail

CHEMBL3885471

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O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885471
Phase Preclinical
Structure Type MOL
InChI Key MJNIHQSWWWZHAP-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

517.4
MW (Da)
5.47
ALogP
7
HBA
0
HBD
73.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23Cl2FN4O3
MW 517.39
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.79

Activity Summary

Ki 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.7 9.7 0.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.3 9.3 0.5 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.03 8.03 9.3 1
Histamine H1 receptor
CHEMBL3943
 Ki 7.78 7.78 16.6 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.95 6.95 113.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.93 6.93 118.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.75 6.75 177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.2 nM 9.7 Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat st... 27639363
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cereb... 27639363
5-hydroxytryptamine receptor 1A Ki = 9.3 nM 8.03 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebra... 27639363
Histamine H1 receptor Ki = 16.6 nM 7.78 Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell... 27639363
5-hydroxytryptamine receptor 6 Ki = 113.0 nM 6.95 Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 rece... 27639363
Adrenergic receptor alpha-1 Ki = 118.0 nM 6.93 Displacement of [3H]prazosin from adrenergic alpha1 receptor in Sprague-Dawley r... 27639363
5-hydroxytryptamine receptor 2C Ki = 177.0 nM 6.75 Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat cereb... 27639363

Literature References

PubMed DOI Target Context # Activities
27639363 10.1016/j.ejmech.2016.09.008 D(2) dopamine receptor 1
27639363 10.1016/j.ejmech.2016.09.008 5-hydroxytryptamine receptor 1A 1
27639363 10.1016/j.ejmech.2016.09.008 5-hydroxytryptamine receptor 2A 1
27639363 10.1016/j.ejmech.2016.09.008 Histamine H1 receptor 1
27639363 10.1016/j.ejmech.2016.09.008 5-hydroxytryptamine receptor 2C 1
27639363 10.1016/j.ejmech.2016.09.008 Adrenergic receptor alpha-1 1
27639363 10.1016/j.ejmech.2016.09.008 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine