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Compound Detail

CHEMBL3426387

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COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426387
Phase Preclinical
Structure Type MOL
InChI Key VTVFTFXYVIRFSS-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
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 -1.96

Activity Summary

IC50 7 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.1 6.5625 78.9 4
NCI-H460
CHEMBL396
 IC50 6.64 6.6267 230.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 78.9 nM 7.1 Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 3... 25855895
NCI-H460 IC50 = 230.0 nM 6.64 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 239.0 nM 6.62 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 240.0 nM 6.62 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 307.0 nM 6.51 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 387.0 nM 6.41 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 585.0 nM 6.23 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 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
25855895 10.1021/acs.jmedchem.5b00188 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
25855895 10.1021/acs.jmedchem.5b00188 No relevant target 2
25855895 10.1021/acs.jmedchem.5b00188 ATP-dependent translocase ABCB1 1
25855895 10.1021/acs.jmedchem.5b00188 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine