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Compound Detail

CHEMBL3589136

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COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OC[C@H](O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589136
Phase Preclinical
Structure Type MOL
InChI Key NNLOTBJXIMLYEB-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
3.84
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN3O4
MW 439.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.0 nM 8.05 Displacement of [Phe13, [125I]Tyr19]-MCH from human MCHR1 E4Q/A5T double mutant ... 26022839

Literature References

PubMed DOI Target Context # Activities
26022839 10.1016/j.bmcl.2015.05.008 Unchecked 1

Data from ChEMBL 36 via Core Engine