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Compound Detail

CHEMBL607979

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O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607979
Phase Preclinical
Structure Type MOL
InChI Key HDMQKADUFHATFZ-LZYBPNLTSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.87
ALogP
5
HBA
3
HBD
94.3
PSA (Ų)
0.45
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 C15H11N3O3
MW 281.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.5167 695.5 3
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 5.48 5.48 3290.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.32 5.32 4790.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 5.12 5.11 7630.0 2
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 5.06 5.06 8640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 695.51 nM 6.16 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 3290.0 nM 5.48 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Intestinal-type alkaline phosphatase IC50 = 4790.0 nM 5.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Unchecked IC50 = 4953.0 nM 5.3 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Intestinal-type alkaline phosphatase IC50 = 7630.0 nM 5.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 7950.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Unchecked IC50 = 8100.0 nM 5.09 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Alkaline phosphatase, germ cell type IC50 = 8640.0 nM 5.06 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -

Literature References

PubMed DOI Target Context # Activities
19837595 10.1016/j.bmc.2009.09.028 No relevant target 1

Data from ChEMBL 36 via Core Engine