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Compound Detail

CHEMBL1529932

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CNc1nnc(-c2cc3ccccc3oc2=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1529932
Phase Preclinical
Structure Type MOL
InChI Key DZTWMCBALPGOQO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
2.35
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.72
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 C12H9N3O2S
MW 259.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 5.89
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 5.89 5.82 1290.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.82 5.525 1530.0 2
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 5.54 5.39 2850.0 3
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intestinal-type alkaline phosphatase IC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 1530.0 nM 5.82 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 1760.0 nM 5.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Alkaline phosphatase, germ cell type IC50 = 2850.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Alkaline phosphatase, germ cell type IC50 = 4100.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, germ cell type IC50 = 5810.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Intestinal-type alkaline phosphatase IC50 = 5830.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 25800.0 nM 4.59 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine