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Compound Detail

CHEMBL4210782

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Cc1ccc(-c2n[nH]c3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210782
Phase Preclinical
Structure Type MOL
InChI Key LWNZEHWQIHUHGP-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
2.07
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.78
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 C14H17N3
MW 227.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.11

Activity Summary

Ki 9 meas. best 7.33
EC50 2 meas. best 6.78
IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.33 7.33 46.8 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.97 6.97 106.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.96 6.96 109.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 159.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.78 6.78 165.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.78 6.78 165.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.53 6.53 296.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.05 6.05 890.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.59 5.59 2556.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 47.0 nM 7.33 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 46.77 nM 7.33 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 47.0 nM 7.33 Measurement of Binding Affinity for Serotonin 5-HT7 Receptor: Human gene recombi... -
5-hydroxytryptamine receptor 2B Ki = 106.0 nM 6.97 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 6 Ki = 109.0 nM 6.96 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2A Ki = 159.0 nM 6.8 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 EC50 = 165.96 nM 6.78 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 7 EC50 = 165.0 nM 6.78 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 1D Ki = 165.0 nM 6.78 Displacement of [3H]LSD from human 5-HT1D receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 2C Ki = 296.0 nM 6.53 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1E Ki = 890.0 nM 6.05 Displacement of [3H]LSD from human 5-HT1E receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 IC50 = 2570.4 nM 5.59 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 7 IC50 = 2556.0 nM 5.59 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 6
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