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Compound Detail

CHEMBL4209274

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Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209274
Phase Preclinical
Structure Type MOL
InChI Key YOZGUJJGVBYZQY-UHFFFAOYSA-N
8
Targets
13
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.90
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.79
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 C13H14FN3
MW 231.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.41

Activity Summary

Ki 9 meas. best 7.01
EC50 2 meas. best 6.73
IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.01 7.01 97.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.98 6.98 104.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.76 6.76 175.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.73 6.73 186.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.38 6.38 416.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.2 6.2 636.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.1 6.1 793.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.73 5.73 1866.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.16 5.16 6918.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 97.0 nM 7.01 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 Ki = 104.0 nM 6.98 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 104.71 nM 6.98 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2A Ki = 175.0 nM 6.76 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 EC50 = 186.21 nM 6.73 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 7 EC50 = 188.0 nM 6.73 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 2C Ki = 200.0 nM 6.7 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 6 Ki = 416.0 nM 6.38 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 1D Ki = 636.0 nM 6.2 Displacement of [3H]LSD from human 5-HT1D receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1E Ki = 793.0 nM 6.1 Displacement of [3H]LSD from human 5-HT1E receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1A Ki = 1866.0 nM 5.73 Displacement of [3H]LSD from human 5-HT1A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 IC50 = 6918.31 nM 5.16 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 7 IC50 = 6978.0 nM 5.16 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 7
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