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Compound Detail

CHEMBL4537353

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

Basic Information

ChEMBL ID CHEMBL4537353
Phase Preclinical
Structure Type MOL
InChI Key MLFWQEHNRNBPLS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.12
ALogP
7
HBA
0
HBD
63.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N4O3S
MW 460.64
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 4.22 4.22 60300.0 1
4T1
CHEMBL612589
 IC50 4.08 4.08 82600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 60300.0 nM 4.22 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 82600.0 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 4T1 1
30654237 10.1016/j.ejmech.2019.01.001 CT26.WT 1
30654237 10.1016/j.ejmech.2019.01.001 Unchecked 1
30654237 10.1016/j.ejmech.2019.01.001 BHK-21 1

Data from ChEMBL 36 via Core Engine