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Compound Detail

CHEMBL1310309

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CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1310309
Phase Preclinical
Structure Type MOL
InChI Key KTFYHNZFXSDSOV-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.36
ALogP
8
HBA
2
HBD
97.5
PSA (Ų)
0.37
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 C19H19N3O4S
MW 385.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.41

Activity Summary

IC50 7 meas. best 5.84
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.84 5.84 1430.0 1
Unchecked
CHEMBL612545
 IC50 5.42 5.42 3840.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 5.36 5.36 4360.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.3 4.665 5063.9 2
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.61 4.61 24430.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.43 4.43 37368.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intestinal-type alkaline phosphatase IC50 = 1430.0 nM 5.84 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Unchecked IC50 = 3840.0 nM 5.42 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Alkaline phosphatase, germ cell type IC50 = 4360.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Estrogen receptor beta IC50 = 5063.93 nM 5.3 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Leucine aminopeptidase IC50 = 24430.0 nM 4.61 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 37368.0 nM 4.43 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Estrogen receptor beta IC50 = 93824.38 nM 4.03 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine