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Compound Detail

CHEMBL112385

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

Basic Information

ChEMBL ID CHEMBL112385
Phase Preclinical
Structure Type MOL
InChI Key VECJQPCZMNEKNR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.83
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O2
MW 312.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.17

Activity Summary

IC50 9 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.22 7.22 60.0 1
Lung LXF 629L tumor cell line
CHEMBL614689
 IC50 6.89 6.89 130.0 1
LXFL 529
CHEMBL614110
 IC50 6.58 6.58 260.0 1
MAXF401 cell line
CHEMBL612703
 IC50 6.52 6.52 300.0 1
NCI-H460
CHEMBL396
 IC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 IC50 6.25 6.25 560.0 1
RXF 944
CHEMBL614889
 IC50 6.16 6.16 700.0 1
Tubulin
CHEMBL2111354
 IC50 6.12 6.12 760.0 1
SF-268
CHEMBL613977
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 60.0 nM 7.22 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
Lung LXF 629L tumor cell line IC50 = 130.0 nM 6.89 Tested for induction of cellular death in Human lung LXF 629L tumor cell line in... 12852768
LXFL 529 IC50 = 260.0 nM 6.58 Tested for induction of cellular death in Human lung LXF 529L tumor cell line in... 12852768
MAXF401 cell line IC50 = 300.0 nM 6.52 Tested for induction of cellular death in Human breast 401NL tumor cell line in ... 12852768
NCI-H460 IC50 = 500.0 nM 6.3 Tested for induction of cellular death in Human lung H-460 tumor cell line in Pr... 12852768
MCF7 IC50 = 560.0 nM 6.25 Tested for induction of cellular death in Human breast MCF-7 tumor cell line in ... 12852768
RXF 944 IC50 = 700.0 nM 6.16 Tested for induction of cellular death in Human renal RXF 944L tumor cell line i... 12852768
Tubulin IC50 = 760.0 nM 6.12 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
SF-268 IC50 = 890.0 nM 6.05 Tested for induction of cellular death in Human ZNS SF-268 tumor cell line in Pr... 12852768

Literature References

PubMed DOI Target Context # Activities
14741255 10.1016/j.bmcl.2003.11.053 A549 5
14741255 10.1016/j.bmcl.2003.11.053 P388 5
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