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

CHEMBL33185

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
CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33185
Phase Preclinical
Structure Type MOL
InChI Key XXXKKZBZKUDKMA-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

356.9
MW (Da)
4.38
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O2
MW 356.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.28

Activity Summary

Ki 10 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 8.06 8.058 8.7 5
Melatonin receptor type 1A
CHEMBL1945
 Ki 5.89 5.89 1288.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 8.71 nM 8.06 Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 r... 11520198
Melatonin receptor type 1B Ki = 8.71 nM 8.06 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expr... 15943478
Melatonin receptor type 1B Ki = 8.7 nM 8.06 Antagonist activity at human MT2 receptor 24228714
Melatonin receptor type 1B Ki = 8.7 nM 8.06 Binding affinity to human MT2 receptor assessed as inhibition constant 37866336
Melatonin receptor type 1B Ki = 9.0 nM 8.05 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... 19193160
Melatonin receptor type 1A Ki = 1288.25 nM 5.89 Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 r... 11520198
Melatonin receptor type 1A Ki = 1288.25 nM 5.89 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A ... 15943478
Melatonin receptor type 1A Ki = 1290.0 nM 5.89 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... 19193160
Melatonin receptor type 1A Ki = 1290.0 nM 5.89 Antagonist activity at human MT1 receptor 24228714
Melatonin receptor type 1A Ki = 1290.0 nM 5.89 Binding affinity to human MT1 receptor assessed as inhibition constant 37866336

Literature References

PubMed DOI Target Context # Activities
12672242 10.1021/jm020982d Melatonin receptor type 1A 2
12672242 10.1021/jm020982d Melatonin receptor type 1B 2
11520198 10.1021/jm001125h Melatonin receptor type 1A 2
11520198 10.1021/jm001125h Melatonin receptor type 1B 2
15943478 10.1021/jm048956y Melatonin receptor type 1B 2
11520198 10.1021/jm001125h Melatonin receptor 1
15943478 10.1021/jm048956y Melatonin receptor type 1A 1
19193160 10.1021/jm800974d Melatonin receptor type 1A 1
19193160 10.1021/jm800974d Melatonin receptor type 1B 1
24228714 10.1021/jm401343c Melatonin receptor type 1A 1
24228714 10.1021/jm401343c Melatonin receptor type 1B 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1A 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine