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Compound Detail

CHEMBL361875

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CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361875
Phase Preclinical
Structure Type MOL
InChI Key UZMHRPBLJWVAII-IBGZPJMESA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
5.35
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.63
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33NO2
MW 367.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.09

Activity Summary

Ki 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.1 8.1 7.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.46 6.46 347.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.46 6.46 347.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.92 5.92 1210.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.92 5.92 1210.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.84 5.84 1450.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.68 5.68 2090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 7.9 nM 8.1 Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor 15267230
5-hydroxytryptamine receptor 7 Ki = 7.9 nM 8.1 Inhibition of [3H]5-HT binding to rat 5-HT7 receptor 15267230
5-hydroxytryptamine receptor 1A Ki = 347.0 nM 6.46 Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor 15267230
5-hydroxytryptamine receptor 1A Ki = 347.0 nM 6.46 Inhibition of [3H]8-OH-DPAT binding to human 5-HT1A receptor 15267230
D(2) dopamine receptor Ki = 1210.0 nM 5.92 Inhibition of [3H]raclopride binding to human dopamine D2A receptor expressed in... 15267230
D(2) dopamine receptor Ki = 1210.0 nM 5.92 Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat 15267230
5-hydroxytryptamine receptor 2A Ki = 1450.0 nM 5.84 Inhibition of [3H]- Ketanserin binding to rat cortex 5-HT2A receptor 15267230
Adrenergic receptor alpha-2 Ki = 2090.0 nM 5.68 Inhibition of [3H]RX-821002 binding to rat cortex Alpha 2 receptor 15267230

Literature References

PubMed DOI Target Context # Activities
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 7 3
15267230 10.1021/jm0498102 Unchecked 2
15267230 10.1021/jm0498102 D(2) dopamine receptor 2
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 1A 2
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 4 1
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 6 1
15267230 10.1021/jm0498102 D(1A) dopamine receptor 1
15267230 10.1021/jm0498102 Adrenergic receptor alpha-1 1
15267230 10.1021/jm0498102 Adrenergic receptor alpha-2 1
15267230 10.1021/jm0498102 Adrenergic receptor beta 1
15267230 10.1021/jm0498102 Muscarinic acetylcholine receptor 1
15267230 10.1021/jm0498102 5-hydroxytryptamine receptor 2A 1
15267230 10.1021/jm0498102 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine