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

CHEMBL34730

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
COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34730
Phase Preclinical
Structure Type MOL
InChI Key LUINDDOUWHRIPW-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.7
MW (Da)
2.51
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H15ClN2O2
MW 266.73
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.64

Activity Summary

Ki 12 meas. best 9.7
IC50 3 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2094268
 IC50 10.4 9.0933 0.0 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.7 9.7 0.2 3
Melatonin receptor
CHEMBL2095154
 Ki 9.47 9.47 0.3 1
Melatonin receptor
CHEMBL2094268
 Ki 9.0 8.8867 1.0 3
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.94 7.6067 11.4 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.07 6.07 844.1 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.36 5.36 4376.2 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.5 - Coturnix
T1/2 0.45 hr Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor IC50 = 0.04 nM 10.4 Inhibition of 2-[125I]iodomelatonin stimulated calcium dependent dopamine releas... 8411005
Melatonin receptor type 1B Ki = 0.2 nM 9.7 Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres... 24228714
Melatonin receptor type 1B Ki = 0.2 nM 9.7 Binding affinity to MT2 receptor (unknown origin) assessed as inhibition constan... 31727472
Melatonin receptor type 1B Ki = 0.2 nM 9.7 Binding affinity to human MT2 receptor expressed in COS-7 cells assessed as inhi... 37866336
Melatonin receptor Ki = 0.34 nM 9.47 Binding affinity to compete for 2-[125I]iodomelatonin binding to chicken retinal... 8411005
Melatonin receptor Ki = 0.99 nM 9.0 Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... 9207941
Melatonin receptor Ki = 0.99 nM 9.0 Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... 9207940
Melatonin receptor Ki = 2.2 nM 8.66 Inhibition of 2-[125I]iodomelatonin binding to melatonin receptor in quail brain... 8258829
Melatonin receptor IC50 = 3.6 nM 8.44 Inhibitory activity against melatonin receptor in the quail optica tecta using 2... 9207941
Melatonin receptor IC50 = 3.6 nM 8.44 Inhibitory activity against melatonin receptor in the quail optica tecta using 2... 9207940
Melatonin receptor type 1A Ki = 11.4 nM 7.94 Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres... 24228714
Melatonin receptor type 1A Ki = 11.4 nM 7.94 Binding affinity to MT1 receptor (unknown origin) assessed as inhibition constan... 31727472
Melatonin receptor type 1A Ki = 114.0 nM 6.94 Binding affinity to human MT1 receptor expressed in COS-7 cells assessed as inhi... 37866336
5-hydroxytryptamine receptor 2B Ki = 844.11 nM 6.07 PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati... -
Sodium-dependent serotonin transporter Ki = 4376.23 nM 5.36 PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentrat... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 6
9207941 10.1021/jm960653j Melatonin receptor 5
9207940 10.1021/jm960651z Melatonin receptor 5
8258829 10.1021/jm00077a010 Melatonin receptor 4
8411005 10.1021/jm00072a008 Melatonin receptor 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
423184 10.1021/jm00187a015 Rattus norvegicus 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine