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Compound Detail

CHEMBL4215875

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Cc1ccc(-c2noc3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215875
Phase Preclinical
Structure Type MOL
InChI Key HZUVTGUCSFHZGQ-UHFFFAOYSA-N
9
Targets
15
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
2.34
ALogP
3
HBA
1
HBD
38.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O
MW 228.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.81

Activity Summary

Ki 11 meas. best 7.8
EC50 2 meas. best 7.39
IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.8 7.7967 16.0 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 7.39 7.39 40.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.86 6.86 138.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.83 6.83 147.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.82 6.82 150.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.31 6.31 492.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.07 6.07 844.0 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.95 5.95 1135.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.75 5.75 1787.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 16.0 nM 7.8 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 16.0 nM 7.8 Measurement of Binding Affinity for Serotonin 5-HT7 Receptor: Human gene recombi... -
5-hydroxytryptamine receptor 7 Ki = 16.22 nM 7.79 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2C Ki = 20.0 nM 7.7 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 EC50 = 40.74 nM 7.39 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 7 EC50 = 40.8 nM 7.39 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 2A Ki = 138.0 nM 6.86 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1D Ki = 147.0 nM 6.83 Displacement of [3H]LSD from human 5-HT1D receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 2B Ki = 150.0 nM 6.82 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 3A Ki = 420.0 nM 6.38 Displacement of [3H]LSD from human 5-HT3 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 6 Ki = 492.0 nM 6.31 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 IC50 = 851.14 nM 6.07 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 7 IC50 = 844.0 nM 6.07 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 5A Ki = 1135.0 nM 5.95 Displacement of [3H]LSD from human 5-HT5A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1E Ki = 1787.0 nM 5.75 Displacement of [3H]LSD from human 5-HT1E receptor expressed in HEK cell membran... 30028132

Literature References

PubMed DOI Target Context # Activities
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 7 10
30028132 10.1021/acs.jmedchem.8b00642 Unchecked 8
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1B 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1D 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1E 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2B 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2C 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 3A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 4 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 5A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine