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Compound Detail

CHEMBL4066970

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CCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)cc3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066970
Phase Preclinical
Structure Type MOL
InChI Key CRHVXVYVJBMFAY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.72
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O5S
MW 376.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 4.58 4.58 26000.0 1
HT-29
CHEMBL384
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 60000.0 nM 4.22 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 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