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Compound Detail

CHEMBL4854836

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COc1ccc2nc(OC)n(CCCNC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854836
Phase Preclinical
Structure Type MOL
InChI Key IGBXTAHNBAVPGY-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
15
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
1.58
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O3
MW 277.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 8.66
EC50 3 meas. best 9.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 EC50 9.63 9.175 0.2 2
Melatonin receptor type 1B
CHEMBL1946
 EC50 8.7 8.7 2.0 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.66 8.66 2.2 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 7.96 7.96 11.0 2
Unchecked
CHEMBL612545
 Ki 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2454.0 ng.hr.mL-1 Rattus norvegicus
AUC 6336.0 ng.hr.mL-1 Mus musculus
CL 26.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.8 mL.min-1.kg-1 Mus musculus
Cmax 1610000.0 nM Rattus norvegicus
Cmax 5010000.0 nM Mus musculus
F 36.5 % Rattus norvegicus
F 71.3 % Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 1.525 hr Mus musculus
T1/2 0.52 hr Rattus norvegicus
T1/2 30.0 hr Mus musculus
T1/2 1.14 hr Rattus norvegicus
T1/2 1.58 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A EC50 = 0.233 nM 9.63 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A EC50 = 1.92 nM 8.72 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1B EC50 = 2.01 nM 8.7 Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A Ki = 2.2 nM 8.66 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... 33626870
Melatonin receptor type 1A Ki = 2.2 nM 8.66 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1A Ki = 2.2 nM 8.66 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 11.0 nM 7.96 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... 33626870
Unchecked Ki = 11.0 nM 7.96 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 11.0 nM 7.96 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