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Compound Detail

CHEMBL1405834

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O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1

Basic Information

ChEMBL ID CHEMBL1405834
Phase Preclinical
Structure Type MOL
InChI Key CWSMJZATCCRPAQ-POHAHGRESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.65
ALogP
6
HBA
1
HBD
55.4
PSA (Ų)
0.53
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 C13H9NO3S3
MW 323.42
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.10

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.82 5.82 1531.2 1
Bifunctional protein GlmU
CHEMBL1293297
IC50 4.75 4.75 17740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine