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Compound Detail

CHEMBL4567283

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CCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567283
Phase Preclinical
Structure Type MOL
InChI Key OINFSWFRSSZIQA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
6.54
ALogP
7
HBA
0
HBD
50.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H43N5OS
MW 473.73
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.5 5.5 3200.0 1
CT26.WT
CHEMBL4513123
 IC50 4.42 4.42 38200.0 1
BHK-21
CHEMBL614527
 IC50 4.2 4.2 62700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 3200.0 nM 5.5 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 38200.0 nM 4.42 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237
BHK-21 IC50 = 62700.0 nM 4.2 Cytotoxicity against BHK21 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