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Compound Detail

CHEMBL504585

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COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504585
Phase Preclinical
Structure Type MOL
InChI Key MPZVHKLZCUEJFO-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
2.02
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.80
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 C14H17N3O3
MW 275.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.02

Activity Summary

IC50 9 meas. best 8.57
Ki 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 8.57 7.6833 2.7 3
Unchecked
CHEMBL612545
 IC50 8.57 7.905 2.7 2
Unchecked
CHEMBL612545
 Ki 7.19 7.19 65.0 1
Melatonin receptor type 1A
CHEMBL1945
 IC50 7.0 6.5 100.0 2
Melatonin receptor type 1B
CHEMBL1946
 IC50 5.4 5.4 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.7 nM 8.57 Inhibition of MT3 melatonin binding site from hamster brain membrane 18372181
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 2.7 nM 8.57 Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2 21377769
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 57.54 nM 7.24 Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse... 18400335
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 58.0 nM 7.24 Binding affinity to human low affinity melatonin (MT3) site of quinone reductase... 21377769
Unchecked IC50 = 58.0 nM 7.24 Inhibition of MT-3 (unknown origin) 28687205
Unchecked Ki = 65.0 nM 7.19 Binding affinity to MT-3 (unknown origin) 28687205
Melatonin receptor type 1A IC50 = 100.0 nM 7.0 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK29... 18372181
Melatonin receptor type 1A IC50 = 1000.0 nM 6.0 Binding affinity to human MT1 receptor 21377769
Melatonin receptor type 1B IC50 = 4000.0 nM 5.4 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK29... 18372181
Melatonin receptor type 1B IC50 = 4000.0 nM 5.4 Binding affinity to human MT2 receptor 21377769

Literature References

PubMed DOI Target Context # Activities
18372181 10.1016/j.bmc.2008.03.036 Unchecked 3
21377769 10.1016/j.ejmech.2011.02.010 Ribosyldihydronicotinamide dehydrogenase [quinone] 2
21377769 10.1016/j.ejmech.2011.02.010 Unchecked 2
28687205 10.1016/j.bmcl.2017.06.065 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37207847 10.1016/j.bmcl.2023.129334 Oryctolagus cuniculus 2
18372181 10.1016/j.bmc.2008.03.036 Melatonin receptor type 1A 1
18372181 10.1016/j.bmc.2008.03.036 Melatonin receptor type 1B 1
18400335 10.1016/j.ejmech.2008.02.012 Ribosyldihydronicotinamide dehydrogenase [quinone] 1
21377769 10.1016/j.ejmech.2011.02.010 Melatonin receptor type 1A 1
21377769 10.1016/j.ejmech.2011.02.010 Melatonin receptor type 1B 1
28687205 10.1016/j.bmcl.2017.06.065 Oryctolagus cuniculus 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine