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Compound Detail

CHEMBL5077293

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COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077293
Phase Preclinical
Structure Type MOL
InChI Key ALRBWNXPNRLJKC-UHFFFAOYSA-N
10
Targets
15
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
4.09
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.14

Activity Summary

Ki 11 meas. best 8.56
EC50 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.56 8.555 2.8 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.47 8.47 3.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.3 7.3 50.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 7.12 7.08 75.0 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.02 7.02 96.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.47 6.47 340.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.39 6.39 410.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.23 6.23 590.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.11 6.11 770.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 2.754 nM 8.56 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 2.8 nM 8.55 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 1D Ki = 3.4 nM 8.47 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 2B Ki = 50.0 nM 7.3 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 75.86 nM 7.12 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 75.0 nM 7.12 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 91.2 nM 7.04 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 92.0 nM 7.04 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 1A Ki = 96.0 nM 7.02 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 340.0 nM 6.47 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 6 Ki = 400.0 nM 6.4 Binding affinity to 5-HT6R (unknown origin) 34032427
5-hydroxytryptamine receptor 1B Ki = 410.0 nM 6.39 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 3A Ki = 590.0 nM 6.23 Binding affinity to 5-HT3R (unknown origin) 34032427
5-hydroxytryptamine receptor 1E Ki = 770.0 nM 6.11 Binding affinity to 5-HT1ER (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 970.0 nM 6.01 Binding affinity to 5-HT5AR (unknown origin) 34032427

Literature References

PubMed DOI Target Context # Activities
34032427 10.1021/acs.jmedchem.1c00110 Unchecked 9
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 7 8
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1B 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1D 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1E 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2B 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2C 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 3A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 5A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine