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Compound Detail

CHEMBL5199683

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COc1cc([C@H](CC=C(C)C)OC(=O)COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(OC)c2c1/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199683
Phase Preclinical
Structure Type MOL
InChI Key SZODPAYCPYRTHS-WKIFISGFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

630.7
MW (Da)
3.84
ALogP
12
HBA
4
HBD
177.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N4O9S
MW 630.72
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 0.50

Activity Summary

IC50 3 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 5.9 5.9 1260.0 1
K562
CHEMBL385
 IC50 5.43 5.43 3670.0 1
MCF7
CHEMBL387
 IC50 5.32 5.32 4760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 1260.0 nM 5.9 Anticancer activity against human HCT-15 cells assessed as reduction in cell via... 35367708
K562 IC50 = 3670.0 nM 5.43 Anticancer activity against human K562 cells assessed as reduction in cell viabi... 35367708
MCF7 IC50 = 4760.0 nM 5.32 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 35367708

Literature References

PubMed DOI Target Context # Activities
35367708 10.1016/j.ejmech.2022.114314 K562 1
35367708 10.1016/j.ejmech.2022.114314 MCF7 1
35367708 10.1016/j.ejmech.2022.114314 HCT-15 1
35367708 10.1016/j.ejmech.2022.114314 Fibroblast 1

Data from ChEMBL 36 via Core Engine