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Compound Detail

CHEMBL2334495

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COc1ccc(-n2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334495
Phase Preclinical
Structure Type MOL
InChI Key RYMFQBBRZPTRIL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.35
ALogP
8
HBA
0
HBD
72.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N5O3S2
MW 449.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.06 4.06 87330.0 1
MCF7
CHEMBL387
 IC50 4.03 4.03 93050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 87330.0 nM 4.06 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743
MCF7 IC50 = 93050.0 nM 4.03 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
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine