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Compound Detail

CHEMBL3581256

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COc1cc2c(cc1OCc1ccc(Br)cc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581256
Phase Preclinical
Structure Type MOL
InChI Key UXLPSYHSQXWFAK-NRFANRHFSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
5.81
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28BrNO4
MW 510.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.68

Activity Summary

Ki 6 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.38 7.38 42.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.27 7.27 54.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.99 6.99 102.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.55 6.55 281.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.38 6.38 418.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 42.0 nM 7.38 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibi... 36001775
5-hydroxytryptamine receptor 7 Ki = 54.0 nM 7.27 Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK c... 25695425
5-hydroxytryptamine receptor 1A Ki = 102.0 nM 6.99 Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed i... 25695425
5-hydroxytryptamine receptor 2C Ki = 281.0 nM 6.55 Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed a... 36001775
5-hydroxytryptamine receptor 2A Ki = 418.0 nM 6.38 Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed ... 25695425
5-hydroxytryptamine receptor 2A Ki = 418.0 nM 6.38 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as... 36001775

Literature References

PubMed DOI Target Context # Activities
25695425 10.1021/np500893h 5-hydroxytryptamine receptor 1A 2
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
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