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Compound Detail

CHEMBL2334188

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S=C(SCc1cn(Cc2ccccc2Cl)nn1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334188
Phase Preclinical
Structure Type MOL
InChI Key YOGPNHDKRXIQSK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
2.40
ALogP
6
HBA
1
HBD
46.0
PSA (Ų)
0.84
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 C15H18ClN5S2
MW 367.93
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.24

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.41 4.41 38860.0 1
MGC-803
CHEMBL3706566
 IC50 4.34 4.34 45190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 38860.0 nM 4.41 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23353743
MGC-803 IC50 = 45190.0 nM 4.34 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 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