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Compound Detail

CHEMBL2334185

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Cc1cc(=O)oc2cc(OCCn3cc(CSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)nn3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334185
Phase Preclinical
Structure Type MOL
InChI Key DWUVNNVZSAZJLT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
3.84
ALogP
10
HBA
0
HBD
102.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O5S2
MW 545.69
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.11 4.11 76900.0 1
MCF7
CHEMBL387
 IC50 4.04 4.04 90380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 76900.0 nM 4.11 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743
MCF7 IC50 = 90380.0 nM 4.04 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23353743

Literature References

PubMed DOI Target Context # Activities
23353743 10.1016/j.ejmech.2012.12.046 NON-PROTEIN TARGET 1
23353743 10.1016/j.ejmech.2012.12.046 PC-3 1
23353743 10.1016/j.ejmech.2012.12.046 MCF7 1
23353743 10.1016/j.ejmech.2012.12.046 MGC-803 1

Data from ChEMBL 36 via Core Engine