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Compound Detail

CHEMBL5567641

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COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567641
Phase Preclinical
Structure Type MOL
InChI Key PCWJLMLKVNCNIX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

580.5
MW (Da)
6.18
ALogP
8
HBA
0
HBD
73.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22BrN5O2S2
MW 580.53
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.29

Activity Summary

IC50 3 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 4.45 4.45 35540.0 1
MGC-803
CHEMBL3706566
 IC50 4.27 4.27 53260.0 1
HCT-116
CHEMBL394
 IC50 4.22 4.22 60280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 35540.0 nM 4.45 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
MGC-803 IC50 = 53260.0 nM 4.27 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 60280.0 nM 4.22 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