Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3884089

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884089
Phase Preclinical
Structure Type MOL
InChI Key VPYJUJWHNRADAQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.62
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 C20H15N5O
MW 341.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

IC50 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.19 7.1767 64.0 3
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 4.66 4.66 21800.0 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 = 64.0 nM 7.19 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 27676469
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 66.9 nM 7.17 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 27676469
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 66.9 nM 7.17 Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincub... 29407974
ATP-dependent translocase ABCB1 IC50 = 21800.0 nM 4.66 Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM... 27676469

Literature References

PubMed DOI Target Context # Activities
27676469 10.1016/j.ejmech.2016.09.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 6
27676469 10.1016/j.ejmech.2016.09.010 ATP-dependent translocase ABCB1 2
29407974 10.1016/j.ejmech.2018.01.012 Broad substrate specificity ATP-binding cassette transporter ABCG2 2

Data from ChEMBL 36 via Core Engine