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Compound Detail

CHEMBL4539509

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CCCCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539509
Phase Preclinical
Structure Type MOL
InChI Key RYRLGMJMQSMMEX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
5.90
ALogP
7
HBA
0
HBD
63.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40N4O3S
MW 488.70
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 4.65 4.65 22600.0 1
4T1
CHEMBL612589
 IC50 4.62 4.62 24000.0 1
CT26.WT
CHEMBL4513123
 IC50 4.55 4.55 28100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 22600.0 nM 4.65 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 24000.0 nM 4.62 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 28100.0 nM 4.55 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 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