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Compound Detail

CHEMBL16247

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COc1cccc(CC(C)N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16247
Phase Preclinical
Structure Type MOL
InChI Key VEJWNIYARKAHFI-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

165.2
MW (Da)
1.58
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H15NO
MW 165.24
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.18

Activity Summary

Kd 4 meas. best 5.93
Ki 4 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin (5-HT) receptor
CHEMBL2094123
 Kd 5.93 5.93 1174.9 3
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 5.92 5.92 1202.3 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 5.58 5.58 2660.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 5.11 5.11 7850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin (5-HT) receptor Kd = 1174.9 nM 5.93 Binding affinity at rat 5-hydroxytryptamine receptor. 7143352
Serotonin (5-HT) receptor Kd = 1174.9 nM 5.93 Affinity against 5-hydroxytryptamine receptors in rat fundus model 7365744
Serotonin (5-HT) receptor Kd = 1174.9 nM 5.93 Compound was evaluated for binding affinity towards 5-hydroxytryptamine receptor... 6779006
5-hydroxytryptamine receptor 2B Kd = 1202.26 nM 5.92 Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fun... 7310818
Serotonin 1 (5-HT1) receptor Ki = 2660.0 nM 5.58 Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... 3543362
Serotonin 1 (5-HT1) receptor Ki = 2660.0 nM 5.58 Binding affinity for 5-hydroxytryptamine 1 receptor of rat prefrontal cortex 3950904
Serotonin 2 (5-HT2) receptor Ki = 7850.0 nM 5.11 Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... 3543362
Serotonin 2 (5-HT2) receptor Ki = 7850.0 nM 5.11 Displacement of [3H]ketanserin from rat prefrontal cortex 5-hydroxytryptamine 2 ... 3950904

Literature References

PubMed DOI Target Context # Activities
7143352 10.1021/jm00352a013 Rattus norvegicus 6
7143352 10.1021/jm00352a013 Serotonin (5-HT) receptor 1
3543362 10.1021/jm00384a001 Serotonin 1 (5-HT1) receptor 1
3543362 10.1021/jm00384a001 Serotonin 2 (5-HT2) receptor 1
7365744 10.1021/jm00177a017 Serotonin (5-HT) receptor 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2A 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2C 1
3950904 10.1021/jm00152a005 Serotonin 1 (5-HT1) receptor 1
3950904 10.1021/jm00152a005 Serotonin 2 (5-HT2) receptor 1
6779006 10.1021/jm00185a014 Serotonin (5-HT) receptor 1
7310818 10.1021/jm00144a009 5-hydroxytryptamine receptor 2B 1
7310818 10.1021/jm00144a009 Unchecked 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine