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Compound Detail

CHEMBL4087699

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

Basic Information

ChEMBL ID CHEMBL4087699
Phase Preclinical
Structure Type MOL
InChI Key WJJPRCLLRUIOGI-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.32
ALogP
8
HBA
1
HBD
94.3
PSA (Ų)
0.36
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 C22H16N6O2S
MW 428.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.81

Activity Summary

IC50 8 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.45 5.89 352.0 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.02 5.97 952.0 3
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 352.0 nM 6.45 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 379.0 nM 6.42 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 457.0 nM 6.34 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 952.0 nM 6.02 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1050.0 nM 5.98 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1221.0 nM 5.91 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
NCI-H460 IC50 = 44700.0 nM 4.35 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 28916341
Unchecked IC50 = 59010.0 nM 4.23 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