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Compound Detail

CHEMBL1922270

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C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1922270
Phase Preclinical
Structure Type MOL
InChI Key VGWOOKCYUNUQRH-HGHGUNKESA-N
4
Targets
6
Activities
1
Assay Types
16
PK Parameters
10
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.99
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33F3N2O
MW 434.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

IC50 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.3 8.94 0.5 3
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 IC50 8.4 8.4 4.0 1
Melanin-concentrating hormone receptor 1
CHEMBL1921663
 IC50 8.4 8.4 4.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4078.0 ng.hr.mL-1 Rattus norvegicus
AUC 268.0 ng.hr.mL-1 Canis lupus familiaris
AUC 907.0 ng.hr.mL-1 Macaca mulatta
CL 3.333 mL.min-1.kg-1 Rattus norvegicus
CL 100.0 mL.min-1.kg-1 Canis lupus familiaris
CL 65.0 mL.min-1.kg-1 Macaca mulatta
CL 0.3 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 8.0 uL.min-1.(10^6cells)-1 Canis lupus familiaris
CL 4.9 uL.min-1.(10^6cells)-1 Macaca mulatta
CL 0.3 uL.min-1.(10^6cells)-1 Homo sapiens
F 81.0 % Rattus norvegicus
F 33.0 % Canis lupus familiaris
F 70.0 % Macaca mulatta
MRT 28.0 hr Rattus norvegicus
MRT 2.5 hr Canis lupus familiaris
MRT 10.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 0.5 nM 9.3 Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting 22019296
Melanin-concentrating hormone receptor 1 IC50 = 0.5 nM 9.3 Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting 22542010
Melanin-concentrating hormone receptor 1 IC50 = 4.0 nM 8.4 Antagonist activity at rat MCHR1 expressed in HEK293 cells by aequorin biolumine... 22019296
Melanin-concentrating hormone receptor 1 IC50 = 4.0 nM 8.4 Antagonist activity at cynomolgus monkey MCHR1 22019296
Melanin-concentrating hormone receptor 1 IC50 = 6.0 nM 8.22 Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoae... 22019296
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30.0 nM 7.52 Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux af... 22542010

Literature References

PubMed DOI Target Context # Activities
22019296 10.1016/j.bmcl.2011.09.110 Rattus norvegicus 10
22019296 10.1016/j.bmcl.2011.09.110 Canis familiaris 5
22019296 10.1016/j.bmcl.2011.09.110 Rhesus monkey 5
22019296 10.1016/j.bmcl.2011.09.110 Melanin-concentrating hormone receptor 1 4
22019296 10.1016/j.bmcl.2011.09.110 Cynomolgus monkey 3
22019296 10.1016/j.bmcl.2011.09.110 Hepatocyte 2
22019296 10.1016/j.bmcl.2011.09.110 ADMET 2
22019296 10.1016/j.bmcl.2011.09.110 Melanin-concentrating hormone receptor 2 1
22542010 10.1016/j.bmcl.2012.04.006 Melanin-concentrating hormone receptor 1 1
22542010 10.1016/j.bmcl.2012.04.006 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine