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Compound Detail

CHEMBL4173473

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CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C(Br)=C1N1CCN(C(=S)SCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173473
Phase Preclinical
Structure Type MOL
InChI Key MZYJJAWEVQOYOO-XYHMEGALSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
5.79
ALogP
6
HBA
0
HBD
42.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35BrN2O3S2
MW 567.62
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 8.4 8.4 4.0 1
HeLa
CHEMBL399
 IC50 6.58 6.58 260.0 1
L02
CHEMBL4296457
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 4.0 nM 8.4 Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell prolife... 29886320
HeLa IC50 = 260.0 nM 6.58 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 29886320
L02 IC50 = 370.0 nM 6.43 Cytotoxicity against human LO2 cells assessed as inhibition of cell proliferatio... 29886320

Literature References

PubMed DOI Target Context # Activities
29886320 10.1016/j.ejmech.2018.05.056 SMMC-7721 20
29886320 10.1016/j.ejmech.2018.05.056 HeLa 7
29886320 10.1016/j.ejmech.2018.05.056 L02 6

Data from ChEMBL 36 via Core Engine