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Compound Detail

CHEMBL2334186

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CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(CCOc3ccc4ccc(=O)oc4c3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334186
Phase Preclinical
Structure Type MOL
InChI Key ODOOPCKLLROPQO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
3.53
ALogP
10
HBA
0
HBD
102.9
PSA (Ų)
0.35
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 C24H29N5O5S2
MW 531.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.17 4.17 67050.0 1
MCF7
CHEMBL387
 IC50 4.1 4.1 79800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 67050.0 nM 4.17 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743
MCF7 IC50 = 79800.0 nM 4.1 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