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Compound Detail

CHEMBL4529515

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CCCCCCCCCCCCN1CCN(Cn2nc(-c3ccc([N+](=O)[O-])cc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529515
Phase Preclinical
Structure Type MOL
InChI Key DJOIFJIAUQPUAW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
6.28
ALogP
8
HBA
0
HBD
80.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39N5O3S
MW 489.69
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 5.21 5.21 6100.0 1
4T1
CHEMBL612589
 IC50 5.09 5.09 8200.0 1
CT26.WT
CHEMBL4513123
 IC50 4.61 4.61 24800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 6100.0 nM 5.21 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 8200.0 nM 5.09 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 24800.0 nM 4.61 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