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Compound Detail

CHEMBL475789

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O=C(NCCc1ccccc1)c1cc2cccc([N+](=O)[O-])c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475789
Phase Preclinical
Structure Type MOL
InChI Key VXDJRTJBOJFUOC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.05
ALogP
3
HBA
2
HBD
88.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3
MW 309.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
CHEMBL4100
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 IC50 = 1000.0 nM 6.0 Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infect... 19303309

Literature References

PubMed DOI Target Context # Activities
19303309 10.1016/j.bmc.2009.02.049 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 2
22698703 10.1016/j.ejmech.2012.05.029 SN12C 1
22698703 10.1016/j.ejmech.2012.05.029 CCRF-CEM 1
22698703 10.1016/j.ejmech.2012.05.029 OVCAR-5 1
22698703 10.1016/j.ejmech.2012.05.029 OVCAR-8 1
22698703 10.1016/j.ejmech.2012.05.029 NON-PROTEIN TARGET 1
22698703 10.1016/j.ejmech.2012.05.029 SK-OV-3 1
22698703 10.1016/j.ejmech.2012.05.029 786-0 1
22698703 10.1016/j.ejmech.2012.05.029 A498 1
22698703 10.1016/j.ejmech.2012.05.029 ACHN 1
22698703 10.1016/j.ejmech.2012.05.029 CAKI-1 1
22698703 10.1016/j.ejmech.2012.05.029 RXF 393 1
22698703 10.1016/j.ejmech.2012.05.029 TK-10 1
22698703 10.1016/j.ejmech.2012.05.029 UO-31 1
22698703 10.1016/j.ejmech.2012.05.029 PC-3 1
22698703 10.1016/j.ejmech.2012.05.029 DU-145 1
22698703 10.1016/j.ejmech.2012.05.029 MDA-MB-231 1
22698703 10.1016/j.ejmech.2012.05.029 Hs-578T 1
22698703 10.1016/j.ejmech.2012.05.029 BT-549 1
22698703 10.1016/j.ejmech.2012.05.029 T47D 1

Data from ChEMBL 36 via Core Engine