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Compound Detail

CHEMBL5559727

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COc1cc(N(Cc2ccc(C)cc2)C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559727
Phase Preclinical
Structure Type MOL
InChI Key BBQHYWJKDPATRN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

575.7
MW (Da)
5.75
ALogP
10
HBA
0
HBD
91.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5O4S2
MW 575.72
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.94

Activity Summary

IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 5.73 5.73 1860.0 1
MGC-803
CHEMBL3706566
 IC50 5.63 5.63 2350.0 1
HCT-116
CHEMBL394
 IC50 5.4 5.4 3970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
MGC-803 IC50 = 2350.0 nM 5.63 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 3970.0 nM 5.4 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