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Compound Detail

CHEMBL4563765

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COc1ccc2c3ccnc(C)c3n(CCCCC(N)=O)c2c1

Basic Information

ChEMBL ID CHEMBL4563765
Phase Preclinical
Structure Type MOL
InChI Key OMMAZMKIESJSJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.16
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.71
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 C18H21N3O2
MW 311.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
IC50 7.08 7.08 83.5 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 4
32003560 10.1021/acs.jmedchem.9b01379 Unchecked 2

Data from ChEMBL 36 via Core Engine