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Compound Detail

CHEMBL4543578

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CCCCCCCCN1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543578
Phase Preclinical
Structure Type MOL
InChI Key KAPPTHMEROVTIA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.82
ALogP
7
HBA
0
HBD
46.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N4O2S
MW 418.61
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 3 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CT26.WT
CHEMBL4513123
 IC50 4.71 4.71 19400.0 1
BHK-21
CHEMBL614527
 IC50 4.13 4.13 74000.0 1
4T1
CHEMBL612589
 IC50 4.08 4.08 83700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CT26.WT IC50 = 19400.0 nM 4.71 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237
BHK-21 IC50 = 74000.0 nM 4.13 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 83700.0 nM 4.08 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237

Literature References

PubMed DOI Target Context # Activities
30654237 10.1016/j.ejmech.2019.01.001 Unchecked 2
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