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Compound Detail

CHEMBL4779537

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COc1ccc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779537
Phase Preclinical
Structure Type MOL
InChI Key NTRQONCNWIBIIA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

589.5
MW (Da)
6.42
ALogP
8
HBA
0
HBD
70.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25BrN2O5S2
MW 589.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.07 6.07 852.0 1
HCT-116
CHEMBL394
 IC50 5.34 5.34 4550.0 1
PC-3
CHEMBL390
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 852.0 nM 6.07 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 4550.0 nM 5.34 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32682200
PC-3 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32682200

Literature References

PubMed DOI Target Context # Activities
32682200 10.1016/j.ejmech.2020.112618 MGC-803 1
32682200 10.1016/j.ejmech.2020.112618 HCT-116 1
32682200 10.1016/j.ejmech.2020.112618 PC-3 1

Data from ChEMBL 36 via Core Engine