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Compound Detail

CHEMBL4066351

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

Basic Information

ChEMBL ID CHEMBL4066351
Phase Preclinical
Structure Type MOL
InChI Key IMXDQRSAJHCBIT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.53
ALogP
7
HBA
1
HBD
130.7
PSA (Ų)
0.28
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 C21H16N8O2
MW 412.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 8 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.38 5.915 415.0 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.9 5.8367 1267.0 3
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 415.0 nM 6.38 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 455.0 nM 6.34 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 558.0 nM 6.25 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1267.0 nM 5.9 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1501.0 nM 5.82 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1615.0 nM 5.79 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 20300.0 nM 4.69 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 28916341
Unchecked IC50 = 21510.0 nM 4.67 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