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Compound Detail

CHEMBL2018014

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COc1cncc(-c2cccc(-c3cnc(N)c(C(=O)NC(C)(C)C4CCNCC4)n3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018014
Phase Preclinical
Structure Type MOL
InChI Key SCSNIYDYHDMGDC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.30
ALogP
7
HBA
3
HBD
115.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O2
MW 446.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase receptor TYRO3 IC50 = 34.0 nM 7.47 Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP afte... 22425453

Literature References

PubMed DOI Target Context # Activities
22425453 10.1016/j.bmcl.2012.02.087 Tyrosine-protein kinase receptor TYRO3 1
22425453 10.1016/j.bmcl.2012.02.087 LAD2 1

Data from ChEMBL 36 via Core Engine