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Compound Detail

CHEMBL4218801

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Clc1ccc(-c2noc3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218801
Phase Preclinical
Structure Type MOL
InChI Key IYYKRUUXDACSBG-UHFFFAOYSA-N
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

248.7
MW (Da)
2.68
ALogP
3
HBA
1
HBD
38.1
PSA (Ų)
0.84
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 C13H13ClN2O
MW 248.71
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.98

Activity Summary

Ki 8 meas. best 7.16
EC50 2 meas. best 6.95
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.16 7.1567 70.0 3
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.95 6.95 112.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.61 6.61 247.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.52 6.52 303.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.44 6.44 360.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.4 6.4 399.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.96 5.96 1099.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.4 5.4 3973.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 70.0 nM 7.16 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 70.0 nM 7.16 Measurement of Binding Affinity for Serotonin 5-HT7 Receptor: Human gene recombi... -
5-hydroxytryptamine receptor 7 Ki = 70.79 nM 7.15 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 EC50 = 112.2 nM 6.95 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 7 EC50 = 113.0 nM 6.95 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 2B Ki = 247.0 nM 6.61 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 3A Ki = 303.0 nM 6.52 Displacement of [3H]LSD from human 5-HT3 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 6 Ki = 360.0 nM 6.44 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2A Ki = 399.0 nM 6.4 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 2C Ki = 1099.0 nM 5.96 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 IC50 = 3981.07 nM 5.4 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 7 IC50 = 3973.0 nM 5.4 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 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 5
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