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Compound Detail

CHEMBL3885009

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COc1cc(Cn2cc3c(c2)-c2oncc2CC3)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885009
Phase Preclinical
Structure Type MOL
InChI Key NVERMUKDZOJJGU-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.31
ALogP
5
HBA
0
HBD
49.4
PSA (Ų)
0.74
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 C18H18N2O3
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

IC50 14 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 2
SU-DHL10
CHEMBL4483268
 IC50 7.52 7.52 30.0 1
VL51
CHEMBL5465458
 IC50 7.4 7.4 40.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 6.6988 60.0 8
MCF7
CHEMBL387
 IC50 6.54 6.54 290.0 1
Tubulin
CHEMBL2095182
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 30.0 nM 7.52 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921
VL51 IC50 = 40.0 nM 7.4 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human STO cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against human MP8 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 27643641
MCF7 IC50 = 290.0 nM 6.54 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36242921
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 27643641
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 27643641
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 27643641
Tubulin IC50 = 2800.0 nM 5.55 Inhibition of tubulin assembly (unknown origin) 36242921

Literature References

PubMed DOI Target Context # Activities
27643641 10.1016/j.ejmech.2016.09.013 NON-PROTEIN TARGET 19
36242921 10.1016/j.ejmech.2022.114744 Unchecked 14
36242921 10.1016/j.ejmech.2022.114744 VL51 5
27643641 10.1016/j.ejmech.2016.09.013 Molecular identity unknown 4
27643641 10.1016/j.ejmech.2016.09.013 Unchecked 4
36242921 10.1016/j.ejmech.2022.114744 SU-DHL10 2
36242921 10.1016/j.ejmech.2022.114744 Tubulin 2
27643641 10.1016/j.ejmech.2016.09.013 Mus musculus 1
27643641 10.1016/j.ejmech.2016.09.013 Cyclin-dependent kinase 1/cyclin B1 1
36242921 10.1016/j.ejmech.2022.114744 PBMC 1
36242921 10.1016/j.ejmech.2022.114744 MCF7 1

Data from ChEMBL 36 via Core Engine