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Compound Detail

CHEMBL5092301

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CCC(C)N1CCN(c2ccc(S(=O)(=O)Oc3cccc(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092301
Phase Preclinical
Structure Type MOL
InChI Key GMKUZVRODMXHGQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.26
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21BrN2O4S
MW 453.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 Unchecked 2
34839998 10.1016/j.ejmech.2021.114003 HT-29 1
34839998 10.1016/j.ejmech.2021.114003 M21 1
34839998 10.1016/j.ejmech.2021.114003 MCF7 1

Data from ChEMBL 36 via Core Engine