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Compound Detail

CHEMBL4212812

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Cc1cc(OCCCN2CCN(c3ccccc3)CC2)ccc1Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212812
Phase Preclinical
Structure Type MOL
InChI Key RTHQQMXOILOELC-UHFFFAOYSA-N
Parent Compound CHEMBL4302457
Active Moiety CHEMBL4302457
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.9
MW (Da)
4.24
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.73
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 C20H27Cl3N2O
MW 417.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

Ki 5 meas. best 7.7
IC50 3 meas. best 6.54
EC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.12 7.12 76.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.05 7.05 90.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.03 7.03 93.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.54 6.54 291.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.52 6.52 299.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.12 6.12 757.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.24 5.24 5790.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 4.07 4.07 85800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 20.0 nM 7.7 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 29730027
5-hydroxytryptamine receptor 2A Ki = 76.0 nM 7.12 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 29730027
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... 29730027
Alpha-1A adrenergic receptor Ki = 93.0 nM 7.03 Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse... 29730027
5-hydroxytryptamine receptor 1A IC50 = 291.0 nM 6.54 Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres... 29730027
D(2) dopamine receptor Ki = 299.0 nM 6.52 Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse... 29730027
D(2) dopamine receptor EC50 = 757.0 nM 6.12 Agonist activity at human D2 receptor expressed in CHO-K1 cells co-expressing Ga... 29730027
5-hydroxytryptamine receptor 7 IC50 = 5790.0 nM 5.24 Antagonist activity at human 5-HT7 receptor expressed in CHO-K1 cells assessed a... 29730027
5-hydroxytryptamine receptor 2A IC50 = 85800.0 nM 4.07 Antagonist activity at human 5-HT2A receptor expressed in CHO-K1 cells co-expres... 29730027

Literature References

PubMed DOI Target Context # Activities
29730027 10.1016/j.bmcl.2018.04.059 5-hydroxytryptamine receptor 7 5
29730027 10.1016/j.bmcl.2018.04.059 5-hydroxytryptamine receptor 2A 5
29730027 10.1016/j.bmcl.2018.04.059 5-hydroxytryptamine receptor 1A 5
29730027 10.1016/j.bmcl.2018.04.059 Mus musculus 5
29730027 10.1016/j.bmcl.2018.04.059 D(2) dopamine receptor 4
29730027 10.1016/j.bmcl.2018.04.059 Alpha-1A adrenergic receptor 1
29730027 10.1016/j.bmcl.2018.04.059 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine