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Compound Detail

CHEMBL5596407

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CC(C)(CNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)SSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596407
Phase Preclinical
Structure Type MOL
InChI Key SHMKDMYRMRDPQD-ZZASANORSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

692.5
MW (Da)
4.46
ALogP
10
HBA
6
HBD
163.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28Br2N4O6S2
MW 692.45
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.24

Activity Summary

IC50 2 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.45 5.45 3520.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.43 5.43 3750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3520.0 nM 5.45 Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... 38851056
NCI-H1581 IC50 = 3750.0 nM 5.43 Antiproliferative activity against human NCI-H1581 cells incubated for 48 hrs by... 38851056

Literature References

PubMed DOI Target Context # Activities
38851056 10.1016/j.ejmech.2024.116541 HCT-116 1
38851056 10.1016/j.ejmech.2024.116541 EBC-1 1
38851056 10.1016/j.ejmech.2024.116541 NCI-H1581 1

Data from ChEMBL 36 via Core Engine