Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL43929

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1cccnc1)N1CCc2cc(I)c(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43929
Phase Preclinical
Structure Type MOL
InChI Key JQICQYRHIKFUGD-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
3.93
ALogP
2
HBA
1
HBD
45.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11ClIN3O
MW 399.62
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.06

Activity Summary

Ki 5 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
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 7.5 7.5 32.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.0 7.0 100.0 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 cloned human 5-hydroxytryptamine 2C receptor expressed ... 9572885
5-hydroxytryptamine receptor 2C Ki = 3.2 nM 8.49 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 32.0 nM 7.5 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK ... 9572885
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529

Literature References

PubMed DOI Target Context # Activities
9572885 10.1021/jm970741j 5-hydroxytryptamine receptor 2A 1
9572885 10.1021/jm970741j 5-hydroxytryptamine receptor 2C 1
9572885 10.1021/jm970741j Serotonin 2 receptors; 5-HT2a & 5-HT2c 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