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Compound Detail

CHEMBL3589147

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CN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1

Basic Information

ChEMBL ID CHEMBL3589147
Phase Preclinical
Structure Type MOL
InChI Key DAZMQODBHBUNIQ-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
3.22
ALogP
6
HBA
0
HBD
57.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN6O
MW 422.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.90

Activity Summary

Ki 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.7 nM 9.15 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
26022839 10.1016/j.bmcl.2015.05.008 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine