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Compound Detail

CHEMBL4852096

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CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852096
Phase Preclinical
Structure Type MOL
InChI Key LRRDNGSYVNSAEO-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
15
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
2.23
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.89
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 C14H18ClN3O3
MW 311.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

Ki 6 meas. best 9.06
EC50 3 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 EC50 10.46 10.155 0.0 2
Melatonin receptor type 1B
CHEMBL1946
 EC50 9.57 9.57 0.3 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 9.06 9.06 0.9 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.03 9.03 0.9 2
Unchecked
CHEMBL612545
 Ki 9.03 9.03 0.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3520.0 ng.hr.mL-1 Rattus norvegicus
AUC 7918.0 ng.hr.mL-1 Mus musculus
CL 53.3 mL.min-1.kg-1 Rattus norvegicus
CL 29.4 mL.min-1.kg-1 Mus musculus
Cmax 3535000.0 nM Rattus norvegicus
Cmax 6490000.0 nM Mus musculus
F 112.3 % Rattus norvegicus
F 138.0 % Mus musculus
T1/2 1.692 hr Homo sapiens
T1/2 0.57 hr Rattus norvegicus
T1/2 1.105 hr Mus musculus
T1/2 0.14 hr Rattus norvegicus
T1/2 0.18 hr Mus musculus
T1/2 0.67 hr Rattus norvegicus
T1/2 1.42 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A EC50 = 0.035 nM 10.46 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A EC50 = 0.14 nM 9.85 Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1B EC50 = 0.27 nM 9.57 Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... 33626870
Melatonin receptor type 1A Ki = 0.88 nM 9.06 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... 33626870
Melatonin receptor type 1A Ki = 0.88 nM 9.06 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1A Ki = 0.88 nM 9.06 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 0.93 nM 9.03 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... 33626870
Unchecked Ki = 0.93 nM 9.03 Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 recep... -
Melatonin receptor type 1B Ki = 0.93 nM 9.03 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 Rattus norvegicus 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