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Compound Detail

CHEMBL4170859

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COC(=O)CSC(=S)N1CCN(C2=C(Br)C(=O)O[C@@H]2O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170859
Phase Preclinical
Structure Type MOL
InChI Key BUIVDAYKSWVCTO-KQDGPHEJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
3.76
ALogP
8
HBA
0
HBD
68.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33BrN2O5S2
MW 549.55
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 0.08

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 8.22 8.22 6.0 1
L02
CHEMBL4296457
 IC50 6.96 6.96 110.0 1
HeLa
CHEMBL399
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 6.0 nM 8.22 Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell prolife... 29886320
L02 IC50 = 110.0 nM 6.96 Cytotoxicity against human LO2 cells assessed as inhibition of cell proliferatio... 29886320
HeLa IC50 = 320.0 nM 6.5 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 29886320

Literature References

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

Data from ChEMBL 36 via Core Engine