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Compound Detail

CHEMBL372031

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O=C1c2c(c3c4ccc(O)cc4[nH]c3c3cc4ccccc4cc23)C(=O)N1C(CO)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372031
Phase Preclinical
Structure Type MOL
InChI Key LSDYKNRZHIQVIM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.28
ALogP
5
HBA
4
HBD
113.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O5
MW 426.43
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness 0.43

Activity Summary

IC50 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 8.17 8.17 6.8 1
L1210
CHEMBL386
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 6.8 nM 8.17 In vitro antiproliferative activity against human prostate cancer DU145 cells 15743184
L1210 IC50 = 200.0 nM 6.7 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184
HT-29 IC50 = 1340.0 nM 5.87 In vitro antiproliferative activity against human colon carcinoma HT-29 cells 15743184

Literature References

PubMed DOI Target Context # Activities
15743184 10.1021/jm049213f L1210 1
15743184 10.1021/jm049213f DU-145 1
15743184 10.1021/jm049213f HT-29 1

Data from ChEMBL 36 via Core Engine