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Compound Detail

CHEMBL4065537

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CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065537
Phase Preclinical
Structure Type MOL
InChI Key IYOQRDPWABOLLS-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.05
ALogP
4
HBA
2
HBD
101.3
PSA (Ų)
0.43
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 C23H21N3O4
MW 403.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

IC50 7 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.67 6.6667 212.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.23 6.1125 594.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 213.0 nM 6.67 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 212.0 nM 6.67 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 218.0 nM 6.66 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 594.0 nM 6.23 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 783.0 nM 6.11 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 833.0 nM 6.08 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 940.0 nM 6.03 Inhibition of BCRP (unknown origin) expressed in MCF-7 MX cells assessed as redu... 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 Broad substrate specificity ATP-binding cassette transporter ABCG2 4
28916341 10.1016/j.bmcl.2017.09.009 NCI-H460 4

Data from ChEMBL 36 via Core Engine