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Compound Detail

CHEMBL4066968

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CNc1ncc(-c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2)c(OCC2CCNCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066968
Phase Preclinical
Structure Type MOL
InChI Key VGKLVFCTMOWYFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.37
ALogP
7
HBA
4
HBD
116.8
PSA (Ų)
0.31
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 C26H29N7O2
MW 471.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Maternal embryonic leucine zipper kinase IC50 = 9.2 nM 8.04 Inhibition of MELK (unknown origin) containing kinase domain and UBA domain usin... 28186750

Literature References

PubMed DOI Target Context # Activities
28186750 10.1021/acs.jmedchem.7b00033 Maternal embryonic leucine zipper kinase 1

Data from ChEMBL 36 via Core Engine