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Compound Detail

CHEMBL183159

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CC(CC(C)(C)C)Oc1cccc2ccc(N)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183159
Phase Preclinical
Structure Type MOL
InChI Key ZDVPLVAZUCNXKZ-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
4.02
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2O
MW 258.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.37

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 7.7 6.916 20.0 10

Pharmacokinetic Data

Parameter Value Units Species
AUC 1026.0 ng.hr.mL-1 Mus musculus
AUC 247.0 ng.hr.mL-1 Mus musculus
Cmax 491.56 nM Mus musculus
Cmax 2302.99 nM Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 2.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 20.0 nM 7.7 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 20.0 nM 7.7 Concentration required to inhibit binding of [125I]MCH radioligand to human mela... 15341942
Melanin-concentrating hormone receptor 1 IC50 = 41.0 nM 7.39 Concentration required to inhibit binding of [125I]MCH radioligand to human mela... 15341942
Melanin-concentrating hormone receptor 1 IC50 = 50.0 nM 7.3 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 90.0 nM 7.05 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 90.0 nM 7.05 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341942
Melanin-concentrating hormone receptor 1 IC50 = 211.0 nM 6.68 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341942
Melanin-concentrating hormone receptor 1 IC50 = 210.0 nM 6.68 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 550.0 nM 6.26 Concentration required to inhibit binding of [125I]MCH radioligand to human mela... 15341942
Melanin-concentrating hormone receptor 1 IC50 = 4510.0 nM 5.35 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341942

Literature References

PubMed DOI Target Context # Activities
15341942 10.1016/j.bmcl.2004.07.032 ADMET 6
15341942 10.1016/j.bmcl.2004.07.032 Melanin-concentrating hormone receptor 1 6
15341943 10.1016/j.bmcl.2004.07.034 Melanin-concentrating hormone receptor 1 4

Data from ChEMBL 36 via Core Engine