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Compound Detail

CHEMBL299726

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Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(Cl)cc32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299726
Phase Preclinical
Structure Type MOL
InChI Key AGVPOFROVYICOD-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
4.83
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.71
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 C20H17ClN4O2
MW 380.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.98

Activity Summary

Ki 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.4 8.4 4.0 2
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 7.1 7.1 80.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.5 6.5 316.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 3.981 nM 8.4 Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 ... 10969986
5-hydroxytryptamine receptor 2C Ki = 4.0 nM 8.4 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 80.0 nM 7.1 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2A Ki = 316.23 nM 6.5 Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 ... 10969986
5-hydroxytryptamine receptor 2A Ki = 316.0 nM 6.5 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529
5-hydroxytryptamine receptor 2B Ki = 794.33 nM 6.1 Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displac... 10969986

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