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Compound Detail

CHEMBL4859295

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COc1cc2c(cc1Cl)nc(OC)n2CCNC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859295
Phase Preclinical
Structure Type MOL
InChI Key BVSLRGAPRGQWNC-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
21
PK Parameters
5
Publications
0
Known Names

Molecular Properties

297.7
MW (Da)
1.84
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClN3O3
MW 297.74
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.33

Activity Summary

Ki 6 meas. best 9.1
EC50 3 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 EC50 10.2 9.9 0.1 2
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.1 9.1 0.8 2
Unchecked
CHEMBL612545
 Ki 9.1 9.1 0.8 1
Melatonin receptor type 1B
CHEMBL1946
 EC50 9.07 9.07 0.9 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.68 8.68 2.1 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 4053.0 ng.hr.mL-1 Rattus norvegicus
AUC 3681.0 ng.hr.mL-1 Rattus norvegicus
AUC 9999.0 ng.hr.mL-1 Mus musculus
CL 29.8 mL.min-1.kg-1 Rattus norvegicus
CL 38.7 mL.min-1.kg-1 Rattus norvegicus
CL 25.5 mL.min-1.kg-1 Mus musculus
Cmax 3115000.0 nM Rattus norvegicus
Cmax 7955000.0 nM Rattus norvegicus
Cmax 8915000.0 nM Mus musculus
F 72.3 % Rattus norvegicus
F 85.2 % Rattus norvegicus
F 153.0 % Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 1.912 hr Rattus norvegicus
T1/2 1.388 hr Mus musculus
T1/2 0.29 hr Rattus norvegicus
T1/2 0.24 hr Rattus norvegicus
T1/2 0.19 hr Mus musculus
T1/2 1.05 hr Rattus norvegicus
T1/2 0.41 hr Rattus norvegicus
T1/2 0.74 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A EC50 = 0.063 nM 10.2 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A EC50 = 0.25 nM 9.6 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1B Ki = 0.8 nM 9.1 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... 33626870
Unchecked Ki = 0.8 nM 9.1 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 0.8 nM 9.1 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B EC50 = 0.86 nM 9.07 Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A Ki = 2.1 nM 8.68 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... 33626870
Melatonin receptor type 1A Ki = 2.1 nM 8.68 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1A Ki = 2.1 nM 8.68 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -

Literature References

PubMed DOI Target Context # Activities
33626870 10.1021/acs.jmedchem.0c00627 ADMET 67
33626870 10.1021/acs.jmedchem.0c00627 Rattus norvegicus 24
33626870 10.1021/acs.jmedchem.0c00627 Melatonin receptor type 1A 4
33626870 10.1021/acs.jmedchem.0c00627 Melatonin receptor type 1B 3
33626870 10.1021/acs.jmedchem.0c00627 No relevant target 3

Data from ChEMBL 36 via Core Engine