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Compound Detail

CHEMBL151336

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O=C1C=CC(O)(c2cc3ccccc3o2)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151336
Phase Preclinical
Structure Type MOL
InChI Key RQQOIJGYQDNYRG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
2.32
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10O3
MW 226.23
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 1.21

Activity Summary

IC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.8 6.8 160.0 1
HT-29
CHEMBL384
 IC50 6.38 6.38 420.0 1
A549
CHEMBL392
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 160.0 nM 6.8 Inhibitory activity against HCT116 colon cancer cell line 12570375
HT-29 IC50 = 420.0 nM 6.38 Inhibitory activity against HT-29 colon cancer cell line 12570375
A549 IC50 = 2300.0 nM 5.64 Inhibitory activity against A549 lung adenocarcinoma cell line 12570375

Literature References

PubMed DOI Target Context # Activities
12570375 10.1021/jm020984y Panel NCI-60 (60 carcinoma cell lines) 4
12570375 10.1021/jm020984y HCT-116 2
12570375 10.1021/jm020984y SW-620 1
12570375 10.1021/jm020984y ACHN 1
12570375 10.1021/jm020984y HT-29 1
12570375 10.1021/jm020984y MCF7 1
12570375 10.1021/jm020984y MDA-MB-468 1
12570375 10.1021/jm020984y A549 1

Data from ChEMBL 36 via Core Engine