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Compound Detail

CHEMBL424125

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COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424125
Phase Preclinical
Structure Type MOL
InChI Key CCYRVZGWDNSBAQ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
4.73
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O2
MW 394.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.70

Activity Summary

IC50 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.82 8.82 1.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.37 7.37 43.2 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.29 7.29 51.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.19 7.19 64.1 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.82 6.82 150.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.66 6.66 220.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 1.5 nM 8.82 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor ... 7699710
Adrenergic receptor alpha-1 IC50 = 43.2 nM 7.37 In vitro binding affinity measured on alpha-1 adrenergic receptor using [3H]praz... 7699710
D(2) dopamine receptor IC50 = 51.5 nM 7.29 In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperido... 7699710
Sigma non-opioid intracellular receptor 1 IC50 = 64.1 nM 7.19 In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as rad... 7699710
D(2) dopamine receptor IC50 = 150.0 nM 6.82 In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperid... 9822559
Serotonin 2 (5-HT2) receptor IC50 = 220.0 nM 6.66 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 2 receptor u... 7699710
D(4) dopamine receptor IC50 = 280.0 nM 6.55 In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151... 9822559

Literature References

PubMed DOI Target Context # Activities
7699710 10.1021/jm00006a013 Unchecked 2
7699710 10.1021/jm00006a013 5-hydroxytryptamine receptor 1A 1
7699710 10.1021/jm00006a013 Serotonin 2 (5-HT2) receptor 1
7699710 10.1021/jm00006a013 D(2) dopamine receptor 1
7699710 10.1021/jm00006a013 Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 Sigma non-opioid intracellular receptor 1 1
7699710 10.1021/jm00006a013 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
9822559 10.1021/jm981041x D(4) dopamine receptor 1
9822559 10.1021/jm981041x D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine