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Compound Detail

CHEMBL4215789

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COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215789
Phase Preclinical
Structure Type MOL
InChI Key PIFWVDZOXQGNNF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.65
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O2S
MW 377.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.46 6.46 351.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 351.0 nM 6.46 Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincub... 29407974

Literature References

PubMed DOI Target Context # Activities
29407974 10.1016/j.ejmech.2018.01.012 Broad substrate specificity ATP-binding cassette transporter ABCG2 2

Data from ChEMBL 36 via Core Engine