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Compound Detail

CHEMBL4848885

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CCOc1nc2ccc(OC)cc2n1CCCNC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848885
Phase Preclinical
Structure Type MOL
InChI Key HJOUELOCKKMZBA-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
15
PK Parameters
4
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
1.97
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N3O3
MW 291.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.24

Activity Summary

Ki 6 meas. best 8.96
EC50 3 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 EC50 10.44 10.09 0.0 2
Melatonin receptor type 1B
CHEMBL1946
 EC50 9.46 9.46 0.3 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.96 8.96 1.1 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 8.35 8.35 4.5 2
Unchecked
CHEMBL612545
 Ki 8.35 8.35 4.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 555.0 ng.hr.mL-1 Rattus norvegicus
AUC 2356.0 ng.hr.mL-1 Mus musculus
CL 48.1 mL.min-1.kg-1 Rattus norvegicus
CL 31.2 mL.min-1.kg-1 Mus musculus
Cmax 785000.0 nM Rattus norvegicus
Cmax 3405000.0 nM Mus musculus
F 15.9 % Rattus norvegicus
F 44.0 % Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 0.725 hr Rattus norvegicus
T1/2 1.232 hr Mus musculus
T1/2 0.25 hr Rattus norvegicus
T1/2 0.24 hr Mus musculus
T1/2 0.94 hr Rattus norvegicus
T1/2 0.87 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A EC50 = 0.036 nM 10.44 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A EC50 = 0.18 nM 9.74 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1B EC50 = 0.35 nM 9.46 Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A Ki = 1.1 nM 8.96 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... 33626870
Melatonin receptor type 1A Ki = 1.1 nM 8.96 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1A Ki = 1.1 nM 8.96 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 4.5 nM 8.35 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... 33626870
Unchecked Ki = 4.5 nM 8.35 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 4.5 nM 8.35 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 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