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Compound Detail

CHEMBL538424

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CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN([35S](C)(=O)=O)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538424
Phase Preclinical
Structure Type MOL
InChI Key RATQHHUOBPYUKD-FFSUGBGASA-N
Parent Compound CHEMBL538425
Active Moiety CHEMBL538425
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

622.7
MW (Da)
3.01
ALogP
6
HBA
0
HBD
90.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37F3N4O5S
MW 625.61
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -1.31

Activity Summary

Ki 3 meas. best 9.74
IC50 2 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 Ki 9.74 9.56 0.2 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.44 8.98 0.4 2
Melanin-concentrating hormone receptor 1
CHEMBL4730
 Ki 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 Ki = 0.18 nM 9.74 Binding affinity to human MCH1R expressed in CHO cells by scintillation counting... 19361985
Melanin-concentrating hormone receptor 1 IC50 = 0.36 nM 9.44 Displacement of[125I]MCH from human MCH1R expressed in CHO cells 19361985
Melanin-concentrating hormone receptor 1 Ki = 0.42 nM 9.38 Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[is... 19361985
Melanin-concentrating hormone receptor 1 Ki = 0.5 nM 9.3 Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[is... 19361985
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition... 19361985

Literature References

PubMed DOI Target Context # Activities
19361985 10.1016/j.bmcl.2009.03.102 Melanin-concentrating hormone receptor 1 7
19361985 10.1016/j.bmcl.2009.03.102 Melanin-concentrating hormone receptor 2 1

Data from ChEMBL 36 via Core Engine