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Compound Detail

CHEMBL5563888

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COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2ccc(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563888
Phase Preclinical
Structure Type MOL
InChI Key SRGMPDLNHBWDDJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

561.7
MW (Da)
5.44
ALogP
10
HBA
0
HBD
91.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N5O4S2
MW 561.69
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.06

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.41 4.41 38520.0 1
HCT-116
CHEMBL394
 IC50 4.28 4.28 52350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 38520.0 nM 4.41 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 52350.0 nM 4.28 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