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Compound Detail

CHEMBL180216

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Oc1ccc(/C=C/c2ccc3ccccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180216
Phase Preclinical
Structure Type MOL
InChI Key PZFXCZNGKMGDQQ-AATRIKPKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
4.72
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14O
MW 246.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

IC50 5 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.39 5.39 4060.0 1
P388
CHEMBL389
 IC50 5.39 5.39 4060.0 1
A549
CHEMBL392
 IC50 5.39 5.39 4060.0 1
HCT-116
CHEMBL394
 IC50 5.39 5.39 4060.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.39 5.39 4060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 4060.0 nM 5.39 Inhibitory concentration value against murine P-388 tumor cell line 15658869
A549 IC50 = 4060.0 nM 5.39 Inhibitory concentration value against human A-549 tumor cell line 15658869
HT-29 IC50 = 4060.0 nM 5.39 Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor ce... 15658869
SK-MEL-28 IC50 = 4060.0 nM 5.39 Inhibitory concentration value against human MEL-28 tumor cell line 15658869
HCT-116 IC50 = 4060.0 nM 5.39 Inhibitory concentration value against human colon carcinoma H-116 tumor cell li... 15658869

Literature References

PubMed DOI Target Context # Activities
15658869 10.1021/jm0310737 P388 1
15658869 10.1021/jm0310737 A549 1
15658869 10.1021/jm0310737 HT-29 1
15658869 10.1021/jm0310737 SK-MEL-28 1
15658869 10.1021/jm0310737 HCT-116 1

Data from ChEMBL 36 via Core Engine