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Compound Detail

CHEMBL568458

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Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568458
Phase Preclinical
Structure Type MOL
InChI Key WRAQNXWAMOYIQK-FZNQNYSPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.53
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F2N5O
MW 403.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 210.0 nM 6.68 Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell... 19773162

Literature References

PubMed DOI Target Context # Activities
19773162 10.1016/j.bmcl.2009.09.003 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine