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Compound Detail

CHEMBL489279

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COc1ccc2c(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489279
Phase Preclinical
Structure Type MOL
InChI Key NQNIGYLPORJIGX-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.69
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO5
MW 367.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.04

Activity Summary

IC50 4 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.13 5.13 7432.0 1
KB
CHEMBL398
 IC50 5.1 5.08 7910.0 2
HT-29
CHEMBL384
 IC50 5.01 5.01 9850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 7432.0 nM 5.13 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 7910.0 nM 5.1 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce... 19053773
KB IC50 = 8800.0 nM 5.06 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 19053773
HT-29 IC50 = 9850.0 nM 5.01 Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay 19053773

Literature References

PubMed DOI Target Context # Activities
19053773 10.1021/jm8008635 KB 2
19053773 10.1021/jm8008635 NCI-H460 1
19053773 10.1021/jm8008635 HT-29 1
19053773 10.1021/jm8008635 MKN-45 1
19053773 10.1021/jm8008635 Unchecked 1

Data from ChEMBL 36 via Core Engine