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Compound Detail

CHEMBL4564492

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CCCCCCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc([N+](=O)[O-])cc3)oc2=S)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564492
Phase Preclinical
Structure Type MOL
InChI Key RQVGWWGKIKXLJD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
6.58
ALogP
8
HBA
0
HBD
97.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41N5O4S
MW 531.72
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.43

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 5.66 5.66 2200.0 1
4T1
CHEMBL612589
 IC50 5.28 5.28 5200.0 1
CT26.WT
CHEMBL4513123
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 2200.0 nM 5.66 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 5200.0 nM 5.28 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 11700.0 nM 4.93 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