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Compound Detail

CHEMBL191680

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CN1C(=O)c2c(c3c4ccccc4n(CC(O)CO)c3c3cc4ccccc4cc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191680
Phase Preclinical
Structure Type MOL
InChI Key ZHCVRYJIKJFALH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.34
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 C26H20N2O4
MW 424.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness 0.04

Activity Summary

IC50 3 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.9 5.9 1260.0 1
DU-145
CHEMBL613508
 IC50 5.64 5.64 2310.0 1
HT-29
CHEMBL384
 IC50 5.43 5.43 3690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1260.0 nM 5.9 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184
DU-145 IC50 = 2310.0 nM 5.64 In vitro antiproliferative activity against human prostate cancer DU145 cells 15743184
HT-29 IC50 = 3690.0 nM 5.43 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