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

CHEMBL590531

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
Cc1ccc2c(c1)N1CCNCCC1NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590531
Phase Preclinical
Structure Type MOL
InChI Key ZNXTUFJZAOLJDS-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
0.86
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.70
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 C13H17N3O
MW 231.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.11

Activity Summary

Ki 6 meas. best 8.19
EC50 3 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.19 7.705 6.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.18 7.61 6.6 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.39 7.34 41.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.44 6.39 364.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.02 6.02 952.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2137.67 ng.hr.mL-1 Rattus norvegicus
Cmax 1749.0 hr Rattus norvegicus
Tmax 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 6.5 nM 8.19 Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2C EC50 = 6.6 nM 8.18 Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells ... 20022752
5-hydroxytryptamine receptor 2B Ki = 41.0 nM 7.39 Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2B Ki = 51.0 nM 7.29 Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2C Ki = 60.0 nM 7.22 Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2C EC50 = 92.0 nM 7.04 Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells ... 20022752
5-hydroxytryptamine receptor 2A Ki = 364.0 nM 6.44 Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2A Ki = 454.0 nM 6.34 Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK... 20022752
5-hydroxytryptamine receptor 2A EC50 = 952.0 nM 6.02 Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells ... 20022752

Literature References

PubMed DOI Target Context # Activities
20022752 10.1016/j.bmcl.2009.12.014 Rattus norvegicus 8
20022752 10.1016/j.bmcl.2009.12.014 5-hydroxytryptamine receptor 2A 6
20022752 10.1016/j.bmcl.2009.12.014 5-hydroxytryptamine receptor 2C 6
20022752 10.1016/j.bmcl.2009.12.014 5-hydroxytryptamine receptor 2B 5
20022752 10.1016/j.bmcl.2009.12.014 Brain 1

Data from ChEMBL 36 via Core Engine