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Compound Detail

CHEMBL4078022

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CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078022
Phase Preclinical
Structure Type MOL
InChI Key YBFIUNYMSHETCF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
5.44
ALogP
4
HBA
3
HBD
113.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O4
MW 418.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.7 6.6867 199.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.49 6.34 325.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 199.0 nM 6.7 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 211.0 nM 6.68 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 209.0 nM 6.68 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 325.0 nM 6.49 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 482.0 nM 6.32 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 622.0 nM 6.21 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 Broad substrate specificity ATP-binding cassette transporter ABCG2 6
28916341 10.1016/j.bmcl.2017.09.009 NCI-H460 4
28916341 10.1016/j.bmcl.2017.09.009 Unchecked 4

Data from ChEMBL 36 via Core Engine