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Compound Detail

CHEMBL4207653

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COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207653
Phase Preclinical
Structure Type MOL
InChI Key HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Parent Compound CHEMBL4302655
Active Moiety CHEMBL4302655
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 -1.25

Activity Summary

Ki 6 meas. best 8.3
IC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.3 8.3 5.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.25 7.25 56.8 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.16 7.16 70.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.09 7.09 82.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.72 6.72 189.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.61 6.61 245.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.74 5.74 1840.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.62 5.62 2427.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.0 nM 8.3 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 29730027
Alpha-1A adrenergic receptor Ki = 15.0 nM 7.82 Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse... 29730027
5-hydroxytryptamine receptor 1A IC50 = 56.8 nM 7.25 Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres... 29730027
5-hydroxytryptamine receptor 7 Ki = 70.0 nM 7.16 Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... 29730027
D(2) dopamine receptor IC50 = 82.0 nM 7.09 Antagonist activity at human D2 receptor expressed in CHO-K1 cells co-expressing... 29730027
D(2) dopamine receptor Ki = 189.0 nM 6.72 Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse... 29730027
5-hydroxytryptamine receptor 2A Ki = 245.0 nM 6.61 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 29730027
5-hydroxytryptamine receptor 7 IC50 = 1840.0 nM 5.74 Antagonist activity at human 5-HT7 receptor expressed in CHO-K1 cells assessed a... 29730027
5-hydroxytryptamine receptor 6 Ki = 2427.0 nM 5.62 Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO c... 29730027
5-hydroxytryptamine receptor 2A IC50 = 18200.0 nM 4.74 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 10
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 5-hydroxytryptamine receptor 6 1
29730027 10.1016/j.bmcl.2018.04.059 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine