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Compound Detail

CHEMBL139194

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COc1cc(C(=O)c2cc3ccccc3[nH]2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139194
Phase Preclinical
Structure Type MOL
InChI Key SMBSCYKKWRTKGF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.42
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4
MW 311.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.82 5.82 1500.0 1
HT-29
CHEMBL384
 IC50 5.77 5.77 1700.0 1
TSGH
CHEMBL615018
 IC50 5.75 5.75 1800.0 1
NCI-H460
CHEMBL396
 IC50 5.68 5.68 2100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.55 5.55 2800.0 1
KB
CHEMBL398
 IC50 5.54 5.54 2900.0 1
HeLa
CHEMBL399
 IC50 5.19 5.19 6420.0 1
SK-OV-3
CHEMBL614925
 IC50 5.02 5.02 9640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 1500.0 nM 5.82 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 17685504
HT-29 IC50 = 1700.0 nM 5.77 Growth inhibition of human HT29 cells after 72 hrs by methylene blue dye assay 17685504
TSGH IC50 = 1800.0 nM 5.75 Growth inhibition of human TSGH cells after 72 hrs by methylene blue dye assay 17685504
NCI-H460 IC50 = 2100.0 nM 5.68 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 17685504
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Growth inhibition of human KB-vin10 cells after 72 hrs by methylene blue dye ass... 17685504
KB IC50 = 2900.0 nM 5.54 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 17685504
HeLa IC50 = 6420.0 nM 5.19 In vitro inhibitory activity against HeLa/KB cells using XTT proliferation assay... 11741473
SK-OV-3 IC50 = 9640.0 nM 5.02 In vitro inhibitory activity against SK-OV-3 cells using XTT proliferation assay... 11741473

Literature References

PubMed DOI Target Context # Activities
11741473 10.1021/jm010940+ Tubulin 1
11741473 10.1021/jm010940+ HeLa 1
11741473 10.1021/jm010940+ SK-OV-3 1
17685504 10.1021/jm070557q TSGH 1
17685504 10.1021/jm070557q KB 1
17685504 10.1021/jm070557q NON-PROTEIN TARGET 1
17685504 10.1021/jm070557q NCI-H460 1
17685504 10.1021/jm070557q HT-29 1
17685504 10.1021/jm070557q MKN-45 1

Data from ChEMBL 36 via Core Engine