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Compound Detail

CHEMBL3214598

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CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OC)c2)sc(C(C)=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3214598
Phase Preclinical
Structure Type MOL
InChI Key XDVQARBLRQNXLH-AWQFTUOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.31
ALogP
8
HBA
3
HBD
126.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O6S
MW 419.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.93 5.93 1169.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1169.1 nM 5.93 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -

Data from ChEMBL 36 via Core Engine