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Compound Detail

CHEMBL5562410

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

Basic Information

ChEMBL ID CHEMBL5562410
Phase Preclinical
Structure Type MOL
InChI Key UIGYIUSKIXWPSK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
5.43
ALogP
9
HBA
0
HBD
82.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O3S2
MW 531.66
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -2.12

Activity Summary

IC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.84 4.84 14480.0 1
KYSE-30
CHEMBL4513130
 IC50 4.55 4.55 28280.0 1
HCT-116
CHEMBL394
 IC50 4.46 4.46 34250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 14480.0 nM 4.84 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
KYSE-30 IC50 = 28280.0 nM 4.55 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 34250.0 nM 4.46 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