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Compound Detail

CHEMBL4560517

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CCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560517
Phase Preclinical
Structure Type MOL
InChI Key VHRZJEXXNQZQLA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
4.81
ALogP
6
HBA
0
HBD
37.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N4OS
MW 388.58
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 4.96 4.96 10900.0 1
CT26.WT
CHEMBL4513123
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 10900.0 nM 4.96 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 15400.0 nM 4.81 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237

Literature References

PubMed DOI Target Context # Activities
30654237 10.1016/j.ejmech.2019.01.001 4T1 1
30654237 10.1016/j.ejmech.2019.01.001 CT26.WT 1
30654237 10.1016/j.ejmech.2019.01.001 BHK-21 1

Data from ChEMBL 36 via Core Engine