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Compound Detail

CHEMBL151419

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CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151419
Phase Preclinical
Structure Type MOL
InChI Key RTGGYXAOZKQTAX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.03
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.53
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 C23H22N2O4
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.88

Activity Summary

IC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.68 7.68 21.0 1
PC-3
CHEMBL390
 IC50 7.55 7.55 28.0 1
K562
CHEMBL385
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 21.0 nM 7.68 Antiproliferative activity measured against MCF-7-mdr cells. 9876111
PC-3 IC50 = 28.0 nM 7.55 Antiproliferative activity measured against PC-3 human prostate adenocarcinoma 9876111
K562 IC50 = 33.0 nM 7.48 Antiproliferative activity measured against K562adr leukemia cells. 9876111

Literature References

PubMed DOI Target Context # Activities
9876111 10.1021/jm980400l DNA topoisomerase 1 1
9876111 10.1021/jm980400l PC-3 1
9876111 10.1021/jm980400l K562 1
9876111 10.1021/jm980400l MCF7 1

Data from ChEMBL 36 via Core Engine