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Compound Detail

CHEMBL324797

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COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324797
Phase Preclinical
Structure Type MOL
InChI Key TWCXUIIPCNUYQS-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.53
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.59
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 C22H16O3
MW 328.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 6.2 6.2 630.0 1
K562
CHEMBL385
 IC50 5.85 5.85 1400.0 1
MAXF401 cell line
CHEMBL612703
 IC50 5.82 5.82 1510.0 1
Lung LXF 629L tumor cell line
CHEMBL614689
 IC50 5.68 5.68 2070.0 1
NCI-H460
CHEMBL396
 IC50 5.63 5.63 2360.0 1
MCF7
CHEMBL387
 IC50 5.6 5.6 2520.0 1
RXF 944
CHEMBL614889
 IC50 5.55 5.55 2830.0 1
SF-268
CHEMBL613977
 IC50 5.53 5.53 2970.0 1
LXFL 529
CHEMBL614110
 IC50 5.49 5.49 3230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 630.0 nM 6.2 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
K562 IC50 = 1400.0 nM 5.85 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
MAXF401 cell line IC50 = 1510.0 nM 5.82 Tested for induction of cellular death in Human breast 401NL tumor cell line in ... 12852768
Lung LXF 629L tumor cell line IC50 = 2070.0 nM 5.68 Tested for induction of cellular death in Human lung LXF 629L tumor cell line in... 12852768
NCI-H460 IC50 = 2360.0 nM 5.63 Tested for induction of cellular death in Human lung H-460 tumor cell line in Pr... 12852768
MCF7 IC50 = 2520.0 nM 5.6 Tested for induction of cellular death in Human breast MCF-7 tumor cell line in ... 12852768
RXF 944 IC50 = 2830.0 nM 5.55 Tested for induction of cellular death in Human renal RXF 944L tumor cell line i... 12852768
SF-268 IC50 = 2970.0 nM 5.53 Tested for induction of cellular death in Human ZNS SF-268 tumor cell line in Pr... 12852768
LXFL 529 IC50 = 3230.0 nM 5.49 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