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Compound Detail

CHEMBL3956394

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Fc1ccc2c(c1Cc1ccccc1)CCC1CNCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956394
Phase Preclinical
Structure Type MOL
InChI Key SYDFROBMNFAPBV-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.14
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21FN2
MW 296.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.66

Activity Summary

EC50 3 meas. best 9.0
Ki 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.4 9.4 0.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.2 9.2 0.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.9 7.9 12.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 0.3981 nM 9.4 Displacement of [125I]DOI from recombinant human 5-HT2C receptor expressed in HE... 27864071
5-hydroxytryptamine receptor 2A Ki = 0.631 nM 9.2 Displacement of [125I]DOI from recombinant human 5-HT2A receptor expressed in HE... 27864071
5-hydroxytryptamine receptor 2C EC50 = 1.0 nM 9.0 Agonist activity at unedited 5-HT2C receptor (unknown origin) expressed in HEK29... 27864071
5-hydroxytryptamine receptor 2B Ki = 12.59 nM 7.9 Displacement of [125I]DOI from recombinant human 5-HT2B receptor expressed in HE... 27864071
5-hydroxytryptamine receptor 2A EC50 = 100.0 nM 7.0 Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells a... 27864071
5-hydroxytryptamine receptor 2B EC50 = 630.96 nM 6.2 Agonist activity at 5-HT2B receptor (unknown origin) expressed in HEK293 cells a... 27864071

Literature References

PubMed DOI Target Context # Activities
27864071 10.1016/j.bmcl.2016.11.016 5-hydroxytryptamine receptor 2C 3
27864071 10.1016/j.bmcl.2016.11.016 5-hydroxytryptamine receptor 2B 3
27864071 10.1016/j.bmcl.2016.11.016 5-hydroxytryptamine receptor 2A 3

Data from ChEMBL 36 via Core Engine