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Compound Detail

CHEMBL4094966

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COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094966
Phase Preclinical
Structure Type MOL
InChI Key WWVAVVBTDUEPFY-PKNBQFBNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.86
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N3O4
MW 441.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.89 5.89 1300.0 1
MCF7
CHEMBL387
 IC50 5.48 5.48 3300.0 1
Huh-7
CHEMBL614039
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1300.0 nM 5.89 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
MCF7 IC50 = 3300.0 nM 5.48 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
Huh-7 IC50 = 3700.0 nM 5.43 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046

Literature References

PubMed DOI Target Context # Activities
28219046 10.1016/j.ejmech.2017.02.002 Huh-7 1
28219046 10.1016/j.ejmech.2017.02.002 MCF7 1
28219046 10.1016/j.ejmech.2017.02.002 HCT-116 1
28219046 10.1016/j.ejmech.2017.02.002 Unchecked 1

Data from ChEMBL 36 via Core Engine