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Compound Detail

CHEMBL4104064

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COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104064
Phase Preclinical
Structure Type MOL
InChI Key GAEVXDNVGRCDCS-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.50
ALogP
8
HBA
1
HBD
125.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N6O4
MW 416.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

IC50 8 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.46 5.89 345.0 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.06 5.8867 866.0 3
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 345.0 nM 6.46 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 561.0 nM 6.25 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 715.0 nM 6.15 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 866.0 nM 6.06 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1390.0 nM 5.86 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1801.0 nM 5.74 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 19850.0 nM 4.7 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 28916341
Unchecked IC50 = 25410.0 nM 4.59 Cytotoxicity against human NCI-H460/MX20 cells after 72 hrs by MTT assay 28916341

Literature References

PubMed DOI Target Context # Activities
28916341 10.1016/j.bmcl.2017.09.009 Unchecked 4
28916341 10.1016/j.bmcl.2017.09.009 NCI-H460 4
28916341 10.1016/j.bmcl.2017.09.009 Broad substrate specificity ATP-binding cassette transporter ABCG2 3

Data from ChEMBL 36 via Core Engine