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Compound Detail

CHEMBL129312

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O=C1NC(c2ccccc2)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129312
Phase Preclinical
Structure Type MOL
InChI Key BIVGFFFLVZMILM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
2.54
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O
MW 224.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.26 5.26 5495.4 2
Tubulin alpha chain
CHEMBL3658
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 5500.0 nM 5.26 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 5495.41 nM 5.26 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Tubulin alpha chain IC50 = 14000.0 nM 4.85 Inhibition of tubulin polymerization. (ITP) 11689079

Literature References

PubMed DOI Target Context # Activities
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-2 2
38784470 10.1039/d3md00600j HT-29 2
38784470 10.1039/d3md00600j U-87 MG 2
38784470 10.1039/d3md00600j MCF7 2
38784470 10.1039/d3md00600j A2780 2
38784470 10.1039/d3md00600j NCI-H460 2
38784470 10.1039/d3md00600j A-431 2
38784470 10.1039/d3md00600j DU-145 2
38784470 10.1039/d3md00600j BE(2)-C 2
38784470 10.1039/d3md00600j Unchecked 2
38784470 10.1039/d3md00600j MIA PaCa-2 2
38784470 10.1039/d3md00600j MCF-10A 2
11689079 10.1021/jm0101085 Tubulin alpha chain 1
38784470 10.1039/d3md00600j Tubulin 1

Data from ChEMBL 36 via Core Engine