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Compound Detail

CHEMBL4064242

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CCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064242
Phase Preclinical
Structure Type MOL
InChI Key RKDGHSXZJCHPLA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
3.48
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17BrN2O4S
MW 425.30
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.6 5.6 2500.0 1
M21
CHEMBL614117
 IC50 5.47 5.47 3400.0 1
HT-29
CHEMBL384
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
M21 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human HT-29 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