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Compound Detail

CHEMBL455138

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COc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455138
Phase Preclinical
Structure Type MOL
InChI Key LMXCFZCMNBWAHM-UHFFFAOYSA-N
10
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.55
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.41
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 C23H16O3
MW 340.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

IC50 14 meas. best 7.4
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.4 7.35 40.0 2
L1210
CHEMBL386
 IC50 7.3 7.3 50.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 7.2733 50.0 3
SF-268
CHEMBL613977
 IC50 7.22 7.22 60.0 1
SK-OV-3
CHEMBL614925
 IC50 7.22 7.22 60.0 1
K562
CHEMBL385
 IC50 7.16 7.16 70.0 1
NCI-H460
CHEMBL396
 IC50 7.16 7.16 70.0 1
RKO
CHEMBL614879
 IC50 7.1 7.1 80.0 1
Molecular identity unknown
CHEMBL612546
 EC50 7.05 7.05 90.0 1
Tubulin
CHEMBL2111354
 IC50 6.4 6.34 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 40.0 nM 7.4 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 19220018
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 19220018
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against rat LT12 cells ectopic expression of human MD... 19220018
L1210 IC50 = 50.0 nM 7.3 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 19220018
L1210 IC50 = 50.0 nM 7.3 Antiproliferative activity against vincristine-resistance MRP1 negative mouse L1... 19220018
P388 IC50 = 50.0 nM 7.3 Antiproliferative activity against doxorubicin-resistant mouse P388 cells expres... 19220018
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human KB/HeLa cells by XTT assay 19220018
SK-OV-3 IC50 = 60.0 nM 7.22 Antiproliferative activity against human SKOV3 cells by XTT assay 19220018
SF-268 IC50 = 60.0 nM 7.22 Antiproliferative activity against human SF268 cells by XTT assay 19220018
K562 IC50 = 70.0 nM 7.16 Antiproliferative activity against human K562 cells after 48 hrs 19220018
NCI-H460 IC50 = 70.0 nM 7.16 Antiproliferative activity against human NCI-H460 cells by XTT assay 19220018
RKO IC50 = 80.0 nM 7.1 Antiproliferative activity against human RKO cells by XTT assay 19220018
Molecular identity unknown EC50 = 90.0 nM 7.05 Cell cycle arrest in human KB/HeLa cells assessed as G2/M phase accumulation aft... 19220018
Tubulin IC50 = 400.0 nM 6.4 Displacement of [3H]Colchicine from pig biotinylated tubulin after 2 hrs by SPA 19220018
Tubulin IC50 = 520.0 nM 6.28 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018

Literature References

PubMed DOI Target Context # Activities
19220018 10.1021/jm801338r Molecular identity unknown 28
19220018 10.1021/jm801338r Tubulin 3
19220018 10.1021/jm801338r NON-PROTEIN TARGET 3
19220018 10.1021/jm801338r RKO 2
19220018 10.1021/jm801338r L1210 2
19220018 10.1021/jm801338r P388 2
19220018 10.1021/jm801338r K562 1
19220018 10.1021/jm801338r SK-OV-3 1
19220018 10.1021/jm801338r SF-268 1
19220018 10.1021/jm801338r NCI-H460 1

Data from ChEMBL 36 via Core Engine