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Compound Detail

CHEMBL512431

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CN(C)CCN1C(=O)c2cccc3c(Sc4nc5ccccc5s4)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512431
Phase Preclinical
Structure Type MOL
InChI Key YZFPGZBQEJRNOW-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
4.76
ALogP
6
HBA
0
HBD
53.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O2S2
MW 433.56
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.75 5.4567 1800.0 3
MCF7
CHEMBL387
 IC50 5.62 5.4433 2400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur... 18644732
MCF7 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur... 18644732
MCF7 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol... 18644732
HT-29 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human HT29 cells after 72 hrs by crystal viol... 18644732
HT-29 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur... 18644732
MCF7 IC50 = 7300.0 nM 5.14 Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur... 18644732

Literature References

PubMed DOI Target Context # Activities
18644732 10.1016/j.bmc.2008.06.052 MCF7 3
18644732 10.1016/j.bmc.2008.06.052 HT-29 3
18644732 10.1016/j.bmc.2008.06.052 DNA 1
18644732 10.1016/j.bmc.2008.06.052 Unchecked 1
18644732 10.1016/j.bmc.2008.06.052 HeLa 1

Data from ChEMBL 36 via Core Engine