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Compound Detail

CHEMBL301466

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O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301466
Phase Preclinical
Structure Type MOL
InChI Key PHGWDAICBXUJDU-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

272.1
MW (Da)
1.72
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11Cl2N3O
MW 272.13
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.66

Activity Summary

EC50 5 meas. best 8.14
Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.4 7.82 4.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.14 8.0633 7.3 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.93 7.925 11.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 4.0 nM 8.4 Binding affinity using [125I]DOI as radioligand with membranes isolated from a C... 10987434
5-hydroxytryptamine receptor 2C EC50 = 7.3 nM 8.14 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 7.413 nM 8.13 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 11.75 nM 7.93 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 12.0 nM 7.92 Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate f... 10987434
5-hydroxytryptamine receptor 2A EC50 = 12.0 nM 7.92 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C Ki = 58.0 nM 7.24 Binding affinity using [3H]mesulergine as radioligand with receptor membranes is... 10987434

Literature References

PubMed DOI Target Context # Activities
10987434 10.1016/s0960-894x(00)00400-5 5-hydroxytryptamine receptor 2C 3
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 3
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10987434 10.1016/s0960-894x(00)00400-5 Unchecked 1

Data from ChEMBL 36 via Core Engine