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Compound Detail

CHEMBL3885050

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COc1cccc(Cn2cc3c(c2)-c2oncc2CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885050
Phase Preclinical
Structure Type MOL
InChI Key JWPJIUTZZXWBIR-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.30
ALogP
4
HBA
0
HBD
40.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O2
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.04

Activity Summary

IC50 14 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 6.065 460.0 8
MCF7
CHEMBL387
 IC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 2
SU-DHL10
CHEMBL4483268
 IC50 6.1 6.1 800.0 1
VL51
CHEMBL5465458
 IC50 6.0 6.0 1000.0 1
Tubulin
CHEMBL2095182
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Cytotoxicity against human STO cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 510.0 nM 6.29 Cytotoxicity against human MP8 cells assessed as growth inhibition after 72 hrs ... 27643641
MCF7 IC50 = 550.0 nM 6.26 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36242921
Unchecked IC50 = 700.0 nM 6.16 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
Unchecked IC50 = 700.0 nM 6.16 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 800.0 nM 6.1 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921
NON-PROTEIN TARGET IC50 = 850.0 nM 6.07 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 27643641
NON-PROTEIN TARGET IC50 = 960.0 nM 6.02 Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 960.0 nM 6.02 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 27643641
VL51 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
NON-PROTEIN TARGET IC50 = 1020.0 nM 5.99 Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 27643641
NON-PROTEIN TARGET IC50 = 1370.0 nM 5.86 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 27643641
Tubulin IC50 = 5200.0 nM 5.28 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 10
36242921 10.1016/j.ejmech.2022.114744 Unchecked 4
36242921 10.1016/j.ejmech.2022.114744 VL51 2
36242921 10.1016/j.ejmech.2022.114744 SU-DHL10 2
36242921 10.1016/j.ejmech.2022.114744 Tubulin 2
36242921 10.1016/j.ejmech.2022.114744 MCF7 1

Data from ChEMBL 36 via Core Engine