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Compound Detail

CHEMBL557421

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CNc1nc2ccccc2n2c(-c3cccc(OC)c3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557421
Phase Preclinical
Structure Type MOL
InChI Key PLJRXCRNKAGLBD-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
51.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O
MW 304.35
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MeWo
CHEMBL613300
 IC50 6.9 6.9 125.0 1
A2058
CHEMBL613503
 IC50 6.73 6.73 185.0 1
A-375
CHEMBL613859
 IC50 6.7 6.6067 200.0 3
IPC-298
CHEMBL1075480
 IC50 6.33 6.33 469.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MeWo IC50 = 125.0 nM 6.9 Antiproliferative activity against human MeWo cells assessed as reduction in cel... 33309473
A2058 IC50 = 185.0 nM 6.73 Antiproliferative activity against human A2058 cells assessed as reduction in ce... 33309473
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells after 96 hrs by MTT assay 19278757
A-375 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 27094151
A-375 IC50 = 383.0 nM 6.42 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 33309473
IPC-298 IC50 = 469.0 nM 6.33 Antiproliferative activity against human IPC-298 cells assessed as reduction in ... 33309473

Literature References

PubMed DOI Target Context # Activities
27094151 10.1016/j.bmc.2016.04.004 A-375 4
19278757 10.1016/j.ejmech.2009.02.007 A-375 1
27017554 10.1016/j.ejmech.2016.03.006 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
27017554 10.1016/j.ejmech.2016.03.006 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
27094151 10.1016/j.bmc.2016.04.004 Tubulin 1
33309473 10.1016/j.ejmech.2020.113031 Unchecked 1
33309473 10.1016/j.ejmech.2020.113031 A-375 1
33309473 10.1016/j.ejmech.2020.113031 MeWo 1
33309473 10.1016/j.ejmech.2020.113031 A2058 1
33309473 10.1016/j.ejmech.2020.113031 IPC-298 1

Data from ChEMBL 36 via Core Engine