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Compound Detail

CHEMBL5283413

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CC(C)(O)/C=C/c1cc2c(cn1)cnn2-c1ccnc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283413
Phase Preclinical
Structure Type MOL
InChI Key SENXNEVTBJUCRH-HWKANZROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
1.58
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tau-tubulin kinase 1
CHEMBL1926492
 IC50 5.71 5.71 1942.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tau-tubulin kinase 1 IC50 = 1942.0 nM 5.71 Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... 33944571

Literature References

PubMed DOI Target Context # Activities
33944571 10.1021/acs.jmedchem.1c00382 ADMET 2
33944571 10.1021/acs.jmedchem.1c00382 Tau-tubulin kinase 1 1

Data from ChEMBL 36 via Core Engine