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Compound Detail

CHEMBL303516

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O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303516
Phase Preclinical
Structure Type MOL
InChI Key PHGWDAICBXUJDU-SNVBAGLBSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
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

Ki 5 meas. best 8.52
EC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.52 8.104 3.0 5
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.1 8.1 8.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 3.0 nM 8.52 Binding affinity using [125I]DOI as radioligand with membranes isolated from a C... 10987434
5-hydroxytryptamine receptor 2C Ki = 3.0 nM 8.52 Agonist activity at 5-HT2C receptor (unknown origin) 34998058
5-hydroxytryptamine receptor 2C Ki = 3.3 nM 8.48 Binding affinity to 5-HT2C receptor 19464901
5-hydroxytryptamine receptor 2C EC50 = 8.0 nM 8.1 Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate f... 10987434
5-hydroxytryptamine receptor 2C EC50 = 8.0 nM 8.1 Agonist activity at Homo sapiens (human) 5-HT2C receptor assessed as inositol fo... -
5-hydroxytryptamine receptor 2C EC50 = 8.0 nM 8.1 Agonist activity at 5-HT2C receptor (unknown origin) 34998058
5-hydroxytryptamine receptor 2C Ki = 32.0 nM 7.5 Binding affinity using [3H]mesulergine as radioligand with receptor membranes is... 10987434
5-hydroxytryptamine receptor 2C Ki = 32.0 nM 7.5 Anatgonist activity at 5-HT2C receptor (unknown origin) 34998058

Literature References

PubMed DOI Target Context # Activities
34998058 10.1016/j.ejmech.2021.114085 5-hydroxytryptamine receptor 2C 4
10987434 10.1016/s0960-894x(00)00400-5 5-hydroxytryptamine receptor 2C 3
29116785 10.1021/acs.jmedchem.7b00994 Rattus norvegicus 3
10987434 10.1016/s0960-894x(00)00400-5 Rattus norvegicus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34998058 10.1016/j.ejmech.2021.114085 Rattus norvegicus 2
10987434 10.1016/s0960-894x(00)00400-5 Unchecked 1
19464901 10.1016/j.bmc.2009.05.003 5-hydroxytryptamine receptor 2C 1
- 10.1007/s00044-011-9615-3 5-hydroxytryptamine receptor 2C 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine