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Compound Detail

CHEMBL33700

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33700
Phase Preclinical
Structure Type MOL
InChI Key GSMWHFKFNGUYRN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.87
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O2
MW 246.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.87

Activity Summary

Ki 7 meas. best 8.76
IC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 8.76 8.635 1.7 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.65 8.62 2.2 2
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 8.55 6.895 2.8 2
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 Ki 8.55 8.55 2.8 1
Melatonin receptor
CHEMBL2094268
 Ki 8.17 8.17 6.7 1
Melatonin receptor
CHEMBL2094268
 IC50 7.59 7.59 25.5 1
Melatonin receptor
CHEMBL2095154
 Ki 6.59 6.59 254.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 1.738 nM 8.76 Binding Affinity (pKi) towards human Melatonin receptor type 1B 12672242
Melatonin receptor type 1A Ki = 2.239 nM 8.65 Binding Affinity (pKi) towards human Melatonin receptor type 1A 12672242
Melatonin receptor type 1A Ki = 2.6 nM 8.59 Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ... 11960497
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 2.818 nM 8.55 Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse... 18400335
Ribosyldihydronicotinamide dehydrogenase [quinone] Ki = 2.8 nM 8.55 Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr... 11960497
Melatonin receptor type 1B Ki = 3.1 nM 8.51 Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ... 11960497
Melatonin receptor Ki = 6.72 nM 8.17 Binding affinity for Melatonin receptor using 2-[125I]iodomelatonin as radioliga... 9748358
Melatonin receptor IC50 = 25.5 nM 7.59 inhibitory concentration against Melatonin receptor 9748358
Melatonin receptor Ki = 254.0 nM 6.59 Binding affinity towards melatonin receptor was determined using 2-[125I]iodomel... -
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 5700.0 nM 5.24 Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates 28687205

Literature References

PubMed DOI Target Context # Activities
9748358 10.1021/jm9810093 Melatonin receptor 3
12672242 10.1021/jm020982d Melatonin receptor type 1A 3
12672242 10.1021/jm020982d Melatonin receptor type 1B 3
28687205 10.1016/j.bmcl.2017.06.065 Oryctolagus cuniculus 3
11960497 10.1021/jm011053+ Unchecked 2
28687205 10.1016/j.bmcl.2017.06.065 Ribosyldihydronicotinamide dehydrogenase [quinone] 2
9748358 10.1021/jm9810093 Melatonin receptor type 1C 1
- 10.1016/S0960-894X(01)80566-7 Melatonin receptor 1
11960497 10.1021/jm011053+ Ribosyldihydronicotinamide dehydrogenase [quinone] 1
11960497 10.1021/jm011053+ Melatonin receptor type 1A 1
11960497 10.1021/jm011053+ Melatonin receptor type 1B 1
18400335 10.1016/j.ejmech.2008.02.012 Ribosyldihydronicotinamide dehydrogenase [quinone] 1
423184 10.1021/jm00187a015 Rattus norvegicus 1
28687205 10.1016/j.bmcl.2017.06.065 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine