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Compound Detail

CHEMBL4846823

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CC1(CCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846823
Phase Preclinical
Structure Type MOL
InChI Key AKXPLUFJRRUGNE-UHFFFAOYSA-N
6
Targets
14
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
4.08
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN3O
MW 383.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

Ki 12 meas. best 9.13
EC50 1 meas. best 8.56
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.13 9.13 0.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.56 8.56 2.7 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.08 8.075 8.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.32 7.32 47.9 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.7 6.7 199.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.96 1096.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.84 5.84 1445.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.74 nM 9.13 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 0.7413 nM 9.13 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A EC50 = 2.74 nM 8.56 Agonist activity at human 5-HT1A receptor expressed in HEK cell membranes incuba... 33582388
5-hydroxytryptamine receptor 7 Ki = 8.4 nM 8.08 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 8.511 nM 8.07 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(4) dopamine receptor Ki = 48.0 nM 7.32 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 47.86 nM 7.32 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 7 IC50 = 100.0 nM 7.0 Antagonist activity at human 5-HT7A receptor expressed in HEK cell membranes ass... 33582388
5-hydroxytryptamine receptor 2A Ki = 200.0 nM 6.7 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 199.53 nM 6.7 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(2) dopamine receptor Ki = 1096.0 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 1096.48 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 1448.0 nM 5.84 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1445.44 nM 5.84 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388

Literature References

PubMed DOI Target Context # Activities
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 7 6
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 1A 4
33582388 10.1016/j.ejmech.2021.113243 D(2) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 D(3) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 D(4) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2C 2
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine