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Compound Detail

CHEMBL5279880

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COc1ccc(-n2c(CSc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279880
Phase Preclinical
Structure Type MOL
InChI Key NMOZHHGBLJZLFQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.99
ALogP
9
HBA
0
HBD
91.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N6O2S
MW 456.53
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 480.0 nM 6.32 Anticancer activity against human SW480 cells assessed as reduction in cell viab... 33445154

Literature References

PubMed DOI Target Context # Activities
33445154 10.1016/j.ejmech.2020.113149 SW480 1

Data from ChEMBL 36 via Core Engine