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Compound Detail

CHEMBL5290252

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Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290252
Phase Preclinical
Structure Type MOL
InChI Key QOLYGQOTGMKVNP-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
1.73
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5O
MW 307.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.03 6.57 93.0 4
Tau-tubulin kinase 1
CHEMBL1926492
 IC50 6.91 6.1625 124.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 93.0 nM 7.03 Cytotoxicity against human HepG2 cells in glucose containing media incubated for... 33944571
HepG2 IC50 = 110.0 nM 6.96 Cytotoxicity against human HepG2 cells in galactose containing media incubated f... 33944571
Tau-tubulin kinase 1 IC50 = 124.0 nM 6.91 Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... 33944571
Tau-tubulin kinase 1 IC50 = 352.0 nM 6.45 Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... 33944571
HepG2 IC50 = 640.0 nM 6.19 Cytotoxicity against human HepG2 cells in galactose containing media incubated f... 33944571
HepG2 IC50 = 800.0 nM 6.1 Cytotoxicity against human HepG2 cells in glucose containing media incubated for... 33944571
Tau-tubulin kinase 1 IC50 = 1415.0 nM 5.85 Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay 33944571
Tau-tubulin kinase 1 IC50 = 3603.0 nM 5.44 Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay 33944571

Literature References

PubMed DOI Target Context # Activities
33944571 10.1021/acs.jmedchem.1c00382 Tau-tubulin kinase 1 4
33944571 10.1021/acs.jmedchem.1c00382 HepG2 4
33944571 10.1021/acs.jmedchem.1c00382 No relevant target 2
33944571 10.1021/acs.jmedchem.1c00382 ADMET 1

Data from ChEMBL 36 via Core Engine