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Compound Detail

CHEMBL216192

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Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216192
Phase Preclinical
Structure Type MOL
InChI Key AENNLOUNPCFAFV-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
5.57
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O3
MW 472.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.73

Activity Summary

Ki 6 meas. best 8.7
IC50 3 meas. best 8.52
Kd 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 Ki 8.7 8.295 2.0 2
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 IC50 8.52 8.52 3.0 1
Melanin-concentrating hormone receptor 1
CHEMBL4730
 Ki 8.48 8.165 3.3 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 Ki 8.33 8.11 4.7 2
Melanin-concentrating hormone receptor 1
CHEMBL4730
 IC50 8.3 8.3 5.0 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.15 8.15 7.0 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 Kd 8.0 8.0 10.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 703.0 mL.min-1.g-1 Rattus norvegicus
CL 166.67 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 Ki = 2.0 nM 8.7 Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA 16887348
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA 16887348
Melanin-concentrating hormone receptor 1 Ki = 3.3 nM 8.48 Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-S... 16887348
Melanin-concentrating hormone receptor 1 Ki = 4.7 nM 8.33 Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-S... 16887348
Melanin-concentrating hormone receptor 1 IC50 = 5.0 nM 8.3 Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-S... 16887348
Melanin-concentrating hormone receptor 1 IC50 = 7.0 nM 8.15 Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-S... 16887348
Melanin-concentrating hormone receptor 1 Kd = 10.0 nM 8.0 Antagonist activity at MCHR1 by Schild experiment 16887348
Melanin-concentrating hormone receptor 1 Kd = 10.0 nM 8.0 Antagonist activity at MCHR1 by Schild experiment 16887348
Melanin-concentrating hormone receptor 1 Ki = 13.0 nM 7.89 Activity at rat MCHR1 expressed in CHOK1-Gqi cells assessed as inhibition of MCH... 16887348
Melanin-concentrating hormone receptor 1 Ki = 13.0 nM 7.89 Activity at human MCHR1 expressed in CHOK1-Gqi cells assessed as inhibition of M... 16887348
Melanin-concentrating hormone receptor 1 Ki = 14.0 nM 7.85 Activity at mouse MCHR1 expressed in CHOK1-Gqi cells assessed as inhibition of M... 16887348

Literature References

PubMed DOI Target Context # Activities
16887348 10.1016/j.bmcl.2006.07.040 Melanin-concentrating hormone receptor 1 11
16887348 10.1016/j.bmcl.2006.07.040 Rattus norvegicus 4
16887348 10.1016/j.bmcl.2006.07.040 Liver microsomes 1

Data from ChEMBL 36 via Core Engine