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Compound Detail

CHEMBL3325721

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CCO[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325721
Phase Preclinical
Structure Type MOL
InChI Key KUYNHHWSCLHZPH-JCIMQAGLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.06
ALogP
7
HBA
2
HBD
92.9
PSA (Ų)
0.43
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 C20H26N2O5
MW 374.44
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.98

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.97 4.97 10600.0 1
K562
CHEMBL385
 IC50 4.81 4.81 15400.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 10600.0 nM 4.97 Cytotoxicity against human DU145 cells by MTT assay 25127868
K562 IC50 = 15400.0 nM 4.81 Cytotoxicity against human K562 cells by MTT assay 25127868
MCF7 IC50 = 17100.0 nM 4.77 Cytotoxicity against human MCF7 cells by MTT assay 25127868

Literature References

PubMed DOI Target Context # Activities
25127868 10.1016/j.bmcl.2014.07.012 DU-145 1
25127868 10.1016/j.bmcl.2014.07.012 MCF7 1
25127868 10.1016/j.bmcl.2014.07.012 K562 1
25127868 10.1016/j.bmcl.2014.07.012 ADMET 1

Data from ChEMBL 36 via Core Engine