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Compound Detail

CHEMBL4069054

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COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069054
Phase Preclinical
Structure Type MOL
InChI Key GSBCGJUHQGCIQK-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 -2.02

Activity Summary

IC50 8 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.48 5.8925 333.0 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.96 5.8567 1100.0 3
Unchecked
CHEMBL612545
 IC50 4.35 4.35 44710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 333.0 nM 6.48 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 414.0 nM 6.38 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 501.0 nM 6.3 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1100.0 nM 5.96 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1320.0 nM 5.88 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1880.0 nM 5.73 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 38900.0 nM 4.41 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 28916341
Unchecked IC50 = 44710.0 nM 4.35 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