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Compound Detail

CHEMBL2436556

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Cl.NC1=Nc2cc(Cl)ccc2CN1

Basic Information

ChEMBL ID CHEMBL2436556
Phase Preclinical
Structure Type MOL
InChI Key DRRYBJKRHULBHY-UHFFFAOYSA-N
Parent Compound CHEMBL13864
Active Moiety CHEMBL13864
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

181.6
MW (Da)
1.39
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.64
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 C8H9Cl2N3
MW 218.09
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.22

Activity Summary

Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL4972
Ki 5.7 5.7 1975.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 1975.0 nM 5.7 Displacement of [3H]LY278584 from mouse 5-HT3A receptor 24035337

Literature References

PubMed DOI Target Context # Activities
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine