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Compound Detail

CHEMBL433060

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Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(I)ccc32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433060
Phase Preclinical
Structure Type MOL
InChI Key UEKORCWBOSZPMJ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

472.3
MW (Da)
4.78
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17IN4O2
MW 472.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.11

Activity Summary

Ki 6 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.5 8.495 3.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.5 6.5 316.2 1
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 6.3 6.3 502.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 3.162 nM 8.5 Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 ... 10969986
5-hydroxytryptamine receptor 2C Ki = 3.2 nM 8.49 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
5-hydroxytryptamine receptor 2B Ki = 316.23 nM 6.5 Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displac... 10969986
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 502.0 nM 6.3 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2A Ki = 1584.89 nM 5.8 Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 ... 10969986
5-hydroxytryptamine receptor 2A Ki = 1585.0 nM 5.8 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529

Literature References

PubMed DOI Target Context # Activities
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2C 1
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2A 1
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2B 1
10969986 10.1016/s0960-894x(00)00364-4 Rattus norvegicus 1
10969986 10.1016/s0960-894x(00)00364-4 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
10969986 10.1016/s0960-894x(00)00364-4 Serotonin receptor (2b and 2c) 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2C 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2A 1
20570529 10.1016/j.bmc.2010.05.017 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1

Data from ChEMBL 36 via Core Engine