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Compound Detail

CHEMBL435301

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CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435301
Phase Preclinical
Structure Type MOL
InChI Key RHPCETHLGGFAQB-MQSINFNDSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

329.8
MW (Da)
4.62
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClNO2
MW 329.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

Ki 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.62 8.62 2.4 1
Histamine H1 receptor
CHEMBL231
 Ki 8.37 8.37 4.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.23 8.23 5.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.22 8.22 6.0 1
Norepinephrine transporter
CHEMBL304
 Ki 8.03 8.03 9.4 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.0 8.0 10.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.58 7.58 26.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.46 7.46 35.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.08 7.08 83.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.6 6.6 251.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.6 6.6 251.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 2.4 nM 8.62 Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor 15771415
Histamine H1 receptor Ki = 4.3 nM 8.37 Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor 15771415
D(2) dopamine receptor Ki = 5.9 nM 8.23 Inhibition of [3H]-spiperone binding to human Dopamine receptor D2 15771415
5-hydroxytryptamine receptor 2A Ki = 6.0 nM 8.22 Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor 15771415
Norepinephrine transporter Ki = 9.4 nM 8.03 Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter 15771415
Alpha-2A adrenergic receptor Ki = 10.0 nM 8.0 Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor 15771415
Alpha-2C adrenergic receptor Ki = 26.0 nM 7.58 Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor 15771415
Adrenergic receptor alpha-1 Ki = 35.0 nM 7.46 Inhibition of [3H]prazosin binding to rat Alpha-1 adrenergic receptor 15771415
D(1A) dopamine receptor Ki = 83.0 nM 7.08 Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1 15771415
D(3) dopamine receptor Ki = 251.0 nM 6.6 Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3 15771415
5-hydroxytryptamine receptor 7 Ki = 251.0 nM 6.6 Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor 15771415

Literature References

PubMed DOI Target Context # Activities
15771415 10.1021/jm049632c D(1A) dopamine receptor 1
15771415 10.1021/jm049632c Alpha-2A adrenergic receptor 1
15771415 10.1021/jm049632c Alpha-2C adrenergic receptor 1
15771415 10.1021/jm049632c D(2) dopamine receptor 1
15771415 10.1021/jm049632c D(3) dopamine receptor 1
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 2A 1
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 7 1
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 2C 1
15771415 10.1021/jm049632c Norepinephrine transporter 1
15771415 10.1021/jm049632c Histamine H1 receptor 1
15771415 10.1021/jm049632c Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine