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Compound Detail

CHEMBL5557369

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COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccc(Br)cc4s3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557369
Phase Preclinical
Structure Type MOL
InChI Key JBBBTVKRWKOOPK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

686.6
MW (Da)
5.92
ALogP
12
HBA
1
HBD
121.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28BrN5O6S2
MW 686.61
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.64

Activity Summary

IC50 3 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 7.31 7.31 49.0 1
MGC-803
CHEMBL3706566
 IC50 7.27 7.27 54.0 1
HCT-116
CHEMBL394
 IC50 7.19 7.19 64.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 49.0 nM 7.31 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
MGC-803 IC50 = 54.0 nM 7.27 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 64.0 nM 7.19 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38181651

Literature References

PubMed DOI Target Context # Activities
38181651 10.1016/j.ejmech.2023.116118 MGC-803 1
38181651 10.1016/j.ejmech.2023.116118 KYSE-30 1
38181651 10.1016/j.ejmech.2023.116118 HCT-116 1

Data from ChEMBL 36 via Core Engine