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Compound Detail

CHEMBL3770805

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C[C@]12CC[C@H](OC(=O)C3CCNCC3)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 CHEMBL3770805
Phase Preclinical
Structure Type MOL
InChI Key PWJFIZVZQUEUQO-VYOJVZESSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.7
MW (Da)
4.51
ALogP
6
HBA
1
HBD
64.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N3O2S
MW 443.66
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.98

Activity Summary

IC50 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 7.29 7.29 51.0 1
ADMET
CHEMBL612558
 IC50 5.74 5.74 1820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 51.0 nM 7.29 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
ADMET IC50 = 1820.0 nM 5.74 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