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Compound Detail

CHEMBL584538

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O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584538
Phase Preclinical
Structure Type MOL
InChI Key ANCFKYJMXNMYNZ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.03
ALogP
5
HBA
0
HBD
43.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN2O3
MW 408.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 8.25
Ki 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.25 8.0975 5.6 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.05 8.05 9.0 1
Histamine H3 receptor
CHEMBL264
 Ki 6.29 6.29 516.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 5.6 nM 8.25 Antagonistic activity against MCH1R expressed on CHOK1 cells assessed as intrace... 19632840
Melanin-concentrating hormone receptor 1 IC50 = 5.6 nM 8.25 Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell m... 19632840
Melanin-concentrating hormone receptor 1 IC50 = 5.6 nM 8.25 Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition... 21190859
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9.0 nM 8.05 Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4... 21190859
Melanin-concentrating hormone receptor 1 IC50 = 23.0 nM 7.64 Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition... 21190859
Histamine H3 receptor Ki = 516.7 nM 6.29 Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 ... 28626527

Literature References

PubMed DOI Target Context # Activities
21190859 10.1016/j.bmc.2010.12.002 Mus musculus 8
19632840 10.1016/j.bmcl.2009.07.023 Melanin-concentrating hormone receptor 1 2
21190859 10.1016/j.bmc.2010.12.002 Melanin-concentrating hormone receptor 1 2
21190859 10.1016/j.bmc.2010.12.002 ADMET 2
21190859 10.1016/j.bmc.2010.12.002 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21190859 10.1016/j.bmc.2010.12.002 Plasma 1
21190859 10.1016/j.bmc.2010.12.002 Brain 1
28626527 10.1021/acsmedchemlett.7b00118 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine