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Compound Detail

CHEMBL2032049

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C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032049
Phase Preclinical
Structure Type MOL
InChI Key WAOZNBXSEVIAGX-MBOZVWFJSA-N
6
Targets
9
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
6.21
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.57
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 C26H33F3N2O2
MW 462.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.03

Activity Summary

IC50 6 meas. best 9.22
Ki 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.22 9.07 0.6 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 Ki 9.22 9.22 0.6 1
Melanin-concentrating hormone receptor 1
CHEMBL4730
 IC50 9.22 9.22 0.6 1
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 IC50 9.1 9.1 0.8 1
Melanin-concentrating hormone receptor 1
CHEMBL2029193
 IC50 9.1 9.1 0.8 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.95 5.95 1120.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.94 5.94 1140.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.5 5.5 3160.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.67 mL.min-1.kg-1 Mus musculus
CL 9.167 mL.min-1.kg-1 Rattus norvegicus
CL 8.833 mL.min-1.kg-1 Canis lupus familiaris
CL 3.667 mL.min-1.kg-1 Macaca fascicularis
Cmax 33000.0 nM Canis lupus familiaris
F 79.0 % Mus musculus
F 70.0 % Rattus norvegicus
F 40.0 % Canis lupus familiaris
F 29.0 % Macaca fascicularis
MRT 5.8 hr Mus musculus
MRT 7.9 hr Rattus norvegicus
MRT 4.2 hr Canis lupus familiaris
MRT 11.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 0.6 nM 9.22 Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting 22542010
Melanin-concentrating hormone receptor 1 IC50 = 0.6 nM 9.22 Antagonist activity at mouse MCHR1 assessed inhibition of MCH-mediated intracell... 22542010
Melanin-concentrating hormone receptor 1 Ki = 0.6 nM 9.22 Binding affinity to human MCHR1 22542010
Melanin-concentrating hormone receptor 1 IC50 = 0.8 nM 9.1 Antagonist activity at rat MCHR1 assessed inhibition of MCH-mediated intracellul... 22542010
Melanin-concentrating hormone receptor 1 IC50 = 0.8 nM 9.1 Antagonist activity at rhesus monkey MCHR1 assessed inhibition of MCH-mediated i... 22542010
Melanin-concentrating hormone receptor 1 IC50 = 1.2 nM 8.92 Antagonist activity at human MCHR1 assessed inhibition of MCH-mediated intracell... 22542010
5-hydroxytryptamine receptor 2C Ki = 1120.0 nM 5.95 Binding affinity to serotonin 5HT2C receptor 22542010
5-hydroxytryptamine receptor 2C IC50 = 1140.0 nM 5.94 Antagonist activity at serotonin 5HT2C receptor assessed as blockage of intracel... 22542010
D(2) dopamine receptor Ki = 3160.0 nM 5.5 Binding affinity to dopamine D2 receptor 22542010

Literature References

PubMed DOI Target Context # Activities
22542010 10.1016/j.bmcl.2012.04.006 Canis familiaris 7
22542010 10.1016/j.bmcl.2012.04.006 Melanin-concentrating hormone receptor 1 6
22542010 10.1016/j.bmcl.2012.04.006 Cynomolgus monkey 5
22542010 10.1016/j.bmcl.2012.04.006 Rattus norvegicus 4
22542010 10.1016/j.bmcl.2012.04.006 Mus musculus 4
22542010 10.1016/j.bmcl.2012.04.006 Nucleic Acid 3
22542010 10.1016/j.bmcl.2012.04.006 5-hydroxytryptamine receptor 2C 2
22542010 10.1016/j.bmcl.2012.04.006 Mu-type opioid receptor 1
22542010 10.1016/j.bmcl.2012.04.006 Plasma 1
22542010 10.1016/j.bmcl.2012.04.006 Sodium-dependent serotonin transporter 1
22542010 10.1016/j.bmcl.2012.04.006 Sodium-dependent noradrenaline transporter 1
22542010 10.1016/j.bmcl.2012.04.006 Muscarinic acetylcholine receptor M3 1
22542010 10.1016/j.bmcl.2012.04.006 Muscarinic acetylcholine receptor M2 1
22542010 10.1016/j.bmcl.2012.04.006 Alpha-2C adrenergic receptor 1
22542010 10.1016/j.bmcl.2012.04.006 Alpha-2A adrenergic receptor 1
22542010 10.1016/j.bmcl.2012.04.006 D(2) dopamine receptor 1
22542010 10.1016/j.bmcl.2012.04.006 D(1A) dopamine receptor 1
22542010 10.1016/j.bmcl.2012.04.006 5-hydroxytryptamine receptor 2A 1
22542010 10.1016/j.bmcl.2012.04.006 5-hydroxytryptamine receptor 1A 1
22542010 10.1016/j.bmcl.2012.04.006 Melanin-concentrating hormone receptor 2 1

Data from ChEMBL 36 via Core Engine