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Compound Detail

CHEMBL3581245

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CCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581245
Phase Preclinical
Structure Type MOL
InChI Key MSTIFULQDPSJMJ-SFHVURJKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.64
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO4
MW 397.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.96

Activity Summary

Ki 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.82 7.82 15.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.25 7.25 56.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.82 6.82 153.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.57 6.57 268.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 15.0 nM 7.82 Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK c... 25695425
5-hydroxytryptamine receptor 7 Ki = 15.0 nM 7.82 Displacement of [3H]-LSD from human 5-HT7 receptor expresssed in stable HEK cell... 32631561
5-hydroxytryptamine receptor 2B Ki = 56.0 nM 7.25 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibi... 36001775
5-hydroxytryptamine receptor 1A Ki = 153.0 nM 6.82 Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed i... 25695425
5-hydroxytryptamine receptor 1A Ki = 153.0 nM 6.82 Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable C... 32631561
5-hydroxytryptamine receptor 2A Ki = 268.0 nM 6.57 Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed ... 25695425
5-hydroxytryptamine receptor 2A Ki = 268.0 nM 6.57 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as... 36001775
5-hydroxytryptamine receptor 2C Ki = 450.0 nM 6.35 Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed a... 36001775

Literature References

PubMed DOI Target Context # Activities
25695425 10.1021/np500893h Unchecked 2
36001775 10.1021/acs.jnatprod.2c00365 Unchecked 2
25695425 10.1021/np500893h 5-hydroxytryptamine receptor 2A 1
25695425 10.1021/np500893h 5-hydroxytryptamine receptor 7 1
25695425 10.1021/np500893h 5-hydroxytryptamine receptor 1A 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 1A 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 7 1
36001775 10.1021/acs.jnatprod.2c00365 5-hydroxytryptamine receptor 2A 1
36001775 10.1021/acs.jnatprod.2c00365 5-hydroxytryptamine receptor 2B 1
36001775 10.1021/acs.jnatprod.2c00365 5-hydroxytryptamine receptor 2C 1
36001775 10.1021/acs.jnatprod.2c00365 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1

Data from ChEMBL 36 via Core Engine