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Compound Detail

CHEMBL1348027

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CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1348027
Phase Preclinical
Structure Type MOL
InChI Key XAOSWMJJLWRIBT-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.09
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.71
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O3
MW 350.46
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

IC50 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.05 7.05 90.0 1
PrEC
CHEMBL614239
 IC50 6.35 6.35 450.0 1
WI-38
CHEMBL614391
 IC50 6.33 6.33 470.0 1
NCI-H460
CHEMBL396
 IC50 4.7 4.7 20100.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30400.0 1
SF-268
CHEMBL613977
 IC50 4.44 4.44 36300.0 1
COLO 205
CHEMBL614561
 IC50 4.41 4.41 39000.0 1
IMR-32
CHEMBL614585
 IC50 4.35 4.35 45000.0 1
K562
CHEMBL385
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 90.0 nM 7.05 Cytotoxicity against human NCM460 cells assessed as growth inhibition after 48 h... -
PrEC IC50 = 450.0 nM 6.35 Cytotoxicity against human PrEC assessed as growth inhibition after 48 hrs by tr... -
WI-38 IC50 = 470.0 nM 6.33 Cytotoxicity against human WI38 cells assessed as growth inhibition after 48 hrs... -
NCI-H460 IC50 = 20100.0 nM 4.7 Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 48... -
MCF7 IC50 = 30400.0 nM 4.52 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
SF-268 IC50 = 36300.0 nM 4.44 Cytotoxicity against human SF268 cells assessed as growth inhibition after 48 hr... -
COLO 205 IC50 = 39000.0 nM 4.41 Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 45000.0 nM 4.35 Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay 22365759
K562 IC50 = 56000.0 nM 4.25 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759

Literature References

PubMed DOI Target Context # Activities
38665820 10.1039/d3md00518f Mycobacterium tuberculosis 20
- 10.1007/s00044-013-0712-3 ADMET 3
- 10.1007/s00044-013-0712-3 PrEC 3
- 10.1007/s00044-013-0712-3 WI-38 3
- 10.1007/s00044-013-0712-3 SF-268 2
- 10.1007/s00044-013-0712-3 NCI-H460 2
- 10.1007/s00044-013-0712-3 MCF7 2
22365759 10.1016/j.bmcl.2012.01.126 K562 1
22365759 10.1016/j.bmcl.2012.01.126 COLO 205 1
22365759 10.1016/j.bmcl.2012.01.126 IMR-32 1
38665820 10.1039/d3md00518f Pseudomonas aeruginosa 1
38665820 10.1039/d3md00518f Escherichia coli 1
38665820 10.1039/d3md00518f Bacillus subtilis 1
38665820 10.1039/d3md00518f HEK293 1
38665820 10.1039/d3md00518f Unchecked 1
38665820 10.1039/d3md00518f A549 1

Data from ChEMBL 36 via Core Engine