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Compound Detail

CHEMBL385699

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COc1ccc(N)c(/C=C\c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385699
Phase Preclinical
Structure Type MOL
InChI Key HDDKVTPZZXJVFM-WAYWQWQTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.47
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.65
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 C18H21NO4
MW 315.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.2 5.2 6300.0 1
KB
CHEMBL398
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 6300.0 nM 5.2 Antiproliferative activity against human MKN45 cell line by methylene blue dye a... 17034147
KB IC50 = 8000.0 nM 5.1 Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... 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