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Compound Detail

CHEMBL5561989

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

Basic Information

ChEMBL ID CHEMBL5561989
Phase Preclinical
Structure Type MOL
InChI Key JUEIUNXRYAZPDR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
5.73
ALogP
8
HBA
0
HBD
73.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O2S2
MW 515.66
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.29

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.33 4.33 46450.0 1
KYSE-30
CHEMBL4513130
 IC50 4.2 4.2 63120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 46450.0 nM 4.33 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
KYSE-30 IC50 = 63120.0 nM 4.2 Antiproliferative activity against human KYSE-30 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