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Compound Detail

CHEMBL4213352

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COc1ccccc1N1CCN(CCOCCOc2cc(C)cc(C)c2C)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213352
Phase Preclinical
Structure Type MOL
InChI Key BKAPUHZAVMXBQP-UHFFFAOYSA-N
Parent Compound CHEMBL4300399
Active Moiety CHEMBL4300399
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
3.84
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36Cl2N2O3
MW 471.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

Ki 6 meas. best 7.85
IC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.85 7.85 14.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.5 7.5 32.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.11 7.11 78.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.05 7.05 89.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 159.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.79 6.79 162.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.42 6.42 376.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.81 5.81 1540.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.63 5.63 2340.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.4 5.4 4011.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 14.0 nM 7.85 Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse... 29730027
5-hydroxytryptamine receptor 1A Ki = 32.0 nM 7.5 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 29730027
D(2) dopamine receptor IC50 = 78.5 nM 7.11 Antagonist activity at human D2 receptor expressed in CHO-K1 cells co-expressing... 29730027
5-hydroxytryptamine receptor 7 Ki = 89.0 nM 7.05 Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... 29730027
5-hydroxytryptamine receptor 2A Ki = 159.0 nM 6.8 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 29730027
D(2) dopamine receptor Ki = 162.0 nM 6.79 Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse... 29730027
5-hydroxytryptamine receptor 1A IC50 = 376.0 nM 6.42 Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres... 29730027
5-hydroxytryptamine receptor 6 Ki = 1540.0 nM 5.81 Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO c... 29730027
5-hydroxytryptamine receptor 7 IC50 = 2340.0 nM 5.63 Antagonist activity at human 5-HT7 receptor expressed in CHO-K1 cells assessed a... 29730027
5-hydroxytryptamine receptor 2A IC50 = 4011.0 nM 5.4 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 Mus musculus 6
29730027 10.1016/j.bmcl.2018.04.059 D(2) dopamine receptor 5
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 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