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Compound Detail

CHEMBL5557253

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COc1cc(N(Cc2nc3ccccc3[nH]2)C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557253
Phase Preclinical
Structure Type MOL
InChI Key ZAYOJOYJHLEGAG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

601.7
MW (Da)
5.32
ALogP
11
HBA
1
HBD
120.3
PSA (Ų)
0.20
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N7O4S2
MW 601.71
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -1.93

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.39 4.39 40300.0 1
KYSE-30
CHEMBL4513130
 IC50 4.25 4.25 56800.0 1
HCT-116
CHEMBL394
 IC50 4.16 4.16 68700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 40300.0 nM 4.39 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
KYSE-30 IC50 = 56800.0 nM 4.25 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 68700.0 nM 4.16 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