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Compound Detail

CHEMBL217824

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217824
Phase Preclinical
Structure Type MOL
InChI Key KDMUDNVPBXNDAH-YVMONPNESA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.80
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO6
MW 345.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.17

Activity Summary

IC50 6 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.42 5.42 3800.0 1
KB
CHEMBL398
 IC50 5.39 5.38 4100.0 2
HT-29
CHEMBL384
 IC50 5.38 5.38 4200.0 1
NCI-H460
CHEMBL396
 IC50 5.31 5.31 4900.0 1
TSGH 9201
CHEMBL614787
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MKN45 cell line by methylene blue dye a... 17034147
KB IC50 = 4100.0 nM 5.39 Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... 17034147
HT-29 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human HT29 cell line by methylene blue dye as... 17034147
KB IC50 = 4300.0 nM 5.37 Antiproliferative activity against human KB cell line by methylene blue dye assa... 17034147
NCI-H460 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human H460 cell line by methylene blue dye as... 17034147
TSGH 9201 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human TSGH stomach carcinoma cell line by met... 17034147

Literature References

PubMed DOI Target Context # Activities
17034147 10.1021/jm060616k Tubulin 2
17034147 10.1021/jm060616k KB 2
17034147 10.1021/jm060616k NCI-H460 1
17034147 10.1021/jm060616k HT-29 1
17034147 10.1021/jm060616k TSGH 9201 1
17034147 10.1021/jm060616k MKN-45 1

Data from ChEMBL 36 via Core Engine