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Compound Detail

CHEMBL321632

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COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321632
Phase Preclinical
Structure Type MOL
InChI Key BFGRBDMQIUTZOC-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.54
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.58
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 C23H18O4
MW 358.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

IC50 9 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RXF 944
CHEMBL614889
 IC50 6.82 6.82 150.0 1
K562
CHEMBL385
 IC50 6.77 6.77 170.0 1
MAXF401 cell line
CHEMBL612703
 IC50 6.62 6.62 240.0 1
SF-268
CHEMBL613977
 IC50 6.21 6.21 620.0 1
Tubulin
CHEMBL2111354
 IC50 6.2 6.2 630.0 1
Lung LXF 629L tumor cell line
CHEMBL614689
 IC50 6.14 6.14 720.0 1
NCI-H460
CHEMBL396
 IC50 5.51 5.51 3090.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4130.0 1
LXFL 529
CHEMBL614110
 IC50 5.13 5.13 7490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RXF 944 IC50 = 150.0 nM 6.82 Tested for induction of cellular death in Human renal RXF 944L tumor cell line i... 12852768
K562 IC50 = 170.0 nM 6.77 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
MAXF401 cell line IC50 = 240.0 nM 6.62 Tested for induction of cellular death in Human breast 401NL tumor cell line in ... 12852768
SF-268 IC50 = 620.0 nM 6.21 Tested for induction of cellular death in Human ZNS SF-268 tumor cell line in Pr... 12852768
Tubulin IC50 = 630.0 nM 6.2 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
Lung LXF 629L tumor cell line IC50 = 720.0 nM 6.14 Tested for induction of cellular death in Human lung LXF 629L tumor cell line in... 12852768
NCI-H460 IC50 = 3090.0 nM 5.51 Tested for induction of cellular death in Human lung H-460 tumor cell line in Pr... 12852768
MCF7 IC50 = 4130.0 nM 5.38 Tested for induction of cellular death in Human breast MCF-7 tumor cell line in ... 12852768
LXFL 529 IC50 = 7490.0 nM 5.13 Tested for induction of cellular death in Human lung LXF 529L tumor cell line in... 12852768

Literature References

PubMed DOI Target Context # Activities
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Tubulin 1
12852768 10.1021/jm0307685 SF-268 1
12852768 10.1021/jm0307685 NCI-H460 1
12852768 10.1021/jm0307685 Lung LXF 629L tumor cell line 1
12852768 10.1021/jm0307685 LXFL 529 1
12852768 10.1021/jm0307685 MCF7 1
12852768 10.1021/jm0307685 MAXF401 cell line 1
12852768 10.1021/jm0307685 RXF 944 1
12852768 10.1021/jm0307685 Sus scrofa 1

Data from ChEMBL 36 via Core Engine