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Compound Detail

CHEMBL3769630

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C[C@]12CC[C@H](OC(=O)CCCN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nnsc3C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769630
Phase Preclinical
Structure Type MOL
InChI Key CVLHWAWRYZJHEC-PTEKMSDPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
4.25
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35N3O2S
MW 417.62
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.27

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.94 5.94 1150.0 1
ADMET
CHEMBL612558
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 1150.0 nM 5.94 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
ADMET IC50 = 18000.0 nM 4.75 Cytotoxicity against HAF assessed as reduction in cell viability after 96 hrs by... 26866967

Literature References

PubMed DOI Target Context # Activities
26866967 10.1016/j.ejmech.2016.01.058 T47D 2
26866967 10.1016/j.ejmech.2016.01.058 ADMET 1

Data from ChEMBL 36 via Core Engine