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Compound Detail

CHEMBL5566505

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COc1ccc2nc(SCc3cn(CC(=O)N(Cc4ccc(OC)c(O)c4)c4cc(OC)c(OC)c(OC)c4)nn3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566505
Phase Preclinical
Structure Type MOL
InChI Key CXKIAOBGVWLEAM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

637.7
MW (Da)
5.16
ALogP
13
HBA
1
HBD
130.3
PSA (Ų)
0.17
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N5O7S2
MW 637.74
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 7.24 7.24 58.0 1
MGC-803
CHEMBL3706566
 IC50 7.2 7.2 63.0 1
HCT-116
CHEMBL394
 IC50 6.9 6.9 126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 58.0 nM 7.24 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
MGC-803 IC50 = 63.0 nM 7.2 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 126.0 nM 6.9 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