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

CHEMBL4279728

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(COc1cccc(C(=O)/C=C/c2ccccc2)c1)Nc1ccc2c(c1)COC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279728
Phase Preclinical
Structure Type MOL
InChI Key JUMOSJFJWDXNTR-FMIVXFBMSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.27
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19NO5
MW 413.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 5 meas. best 6.37
EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.37 6.37 430.0 1
MDA-MB-231
CHEMBL400
 IC50 5.96 5.96 1100.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 5.93 5.93 1170.0 1
DU-145
CHEMBL613508
 IC50 5.76 5.76 1750.0 1
U-87 MG
CHEMBL614247
 IC50 5.4 5.4 3970.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.22 5.22 6080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 430.0 nM 6.37 Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 m... 30223117
MDA-MB-231 IC50 = 1100.0 nM 5.96 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30223117
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 1170.0 nM 5.93 Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP... 30594677
DU-145 IC50 = 1750.0 nM 5.76 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 30223117
U-87 MG IC50 = 3970.0 nM 5.4 Cytotoxicity against human U87MG cells assessed as reduction in cell viability a... 30223117
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 6080.0 nM 5.22 Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as... 30594677

Literature References

PubMed DOI Target Context # Activities
30594677 10.1016/j.ejmech.2018.12.019 Broad substrate specificity ATP-binding cassette transporter ABCG2 3
30223117 10.1016/j.ejmech.2018.09.016 Inosine-5'-monophosphate dehydrogenase 2 2
30223117 10.1016/j.ejmech.2018.09.016 MDA-MB-231 2
30223117 10.1016/j.ejmech.2018.09.016 DU-145 2
30223117 10.1016/j.ejmech.2018.09.016 NIH3T3 2
30223117 10.1016/j.ejmech.2018.09.016 No relevant target 2
30594677 10.1016/j.ejmech.2018.12.019 MDCK-II 2
30594677 10.1016/j.ejmech.2018.12.019 ADMET 2
30223117 10.1016/j.ejmech.2018.09.016 U-87 MG 1
30594677 10.1016/j.ejmech.2018.12.019 ATP-dependent translocase ABCB1 1
30594677 10.1016/j.ejmech.2018.12.019 A2780 1
30594677 10.1016/j.ejmech.2018.12.019 Unchecked 1

Data from ChEMBL 36 via Core Engine