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Compound Detail

CHEMBL3770246

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C[C@]12CC[C@H](OC(=O)CN)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 CHEMBL3770246
Phase Preclinical
Structure Type MOL
InChI Key KEFPZPAECBCRPQ-NDNATOTNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.6
MW (Da)
3.47
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.78
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 C21H31N3O2S
MW 389.57
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.31

Activity Summary

IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 6.04 6.04 920.0 1
ADMET
CHEMBL612558
 IC50 4.58 4.58 26100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 920.0 nM 6.04 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
ADMET IC50 = 26100.0 nM 4.58 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