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Compound Detail

CHEMBL4799392

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COc1cc(N(Cc2ccc(Br)cc2)C(=O)CSc2nc3ccccc3s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799392
Phase Preclinical
Structure Type MOL
InChI Key OXBSZYVMQYZTIO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

559.5
MW (Da)
6.41
ALogP
7
HBA
0
HBD
60.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23BrN2O4S2
MW 559.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.32 4.32 48100.0 1
HCT-116
CHEMBL394
 IC50 4.2 4.2 63800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 48100.0 nM 4.32 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 63800.0 nM 4.2 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 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