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Compound Detail

CHEMBL4077603

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COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(C)=O)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077603
Phase Preclinical
Structure Type MOL
InChI Key NDEVHFDDTBQMTI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.55
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.49
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 C23H20N6O3
MW 428.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 6 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.28 6.2267 520.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.92 5.89 1202.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 520.0 nM 6.28 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 554.0 nM 6.26 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 725.0 nM 6.14 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1202.0 nM 5.92 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1325.0 nM 5.88 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1363.0 nM 5.87 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

Data from ChEMBL 36 via Core Engine