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Compound Detail

CHEMBL4204010

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O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204010
Phase Preclinical
Structure Type MOL
InChI Key CVHOSYDHNYKDMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.35
ALogP
7
HBA
1
HBD
91.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5O3
MW 399.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.72 6.72 190.0 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 = 190.0 nM 6.72 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