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Compound Detail

CHEMBL4085078

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CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085078
Phase Preclinical
Structure Type MOL
InChI Key CCAUROVLNWECRZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.01
ALogP
6
HBA
0
HBD
110.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O6S
MW 405.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.74

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.72 4.72 19000.0 1
M21
CHEMBL614117
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350

Literature References

PubMed DOI Target Context # Activities
28535350 10.1021/acs.jmedchem.7b00343 Unchecked 2
28535350 10.1021/acs.jmedchem.7b00343 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1
28535350 10.1021/acs.jmedchem.7b00343 MCF7 1

Data from ChEMBL 36 via Core Engine