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Compound Detail

CHEMBL4096318

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CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cccc(OC)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096318
Phase Preclinical
Structure Type MOL
InChI Key JYJXKFPVGIPYGK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.54
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O2
MW 413.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.64

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.92 6.2325 121.0 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.88 6.67 131.0 3
Unchecked
CHEMBL612545
 IC50 4.39 4.39 40600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 121.0 nM 6.92 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 131.0 nM 6.88 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 173.0 nM 6.76 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 207.0 nM 6.68 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 207.0 nM 6.68 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 354.0 nM 6.45 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 26970.0 nM 4.57 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 28916341
Unchecked IC50 = 40600.0 nM 4.39 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