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Compound Detail

CHEMBL4438785

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COc1ccc2c3ccnc(C)c3n(CCCCN(C)C(C)=O)c2c1

Basic Information

ChEMBL ID CHEMBL4438785
Phase Preclinical
Structure Type MOL
InChI Key WFQBECGHLLVUBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.77
ALogP
4
HBA
0
HBD
47.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2
MW 339.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
IC50 6.67 6.67 215.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
32003560 10.1021/acs.jmedchem.9b01379 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine