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Compound Detail

CHEMBL3774470

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C1=CN2CC(c3cc4ccccc4o3)N=C2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774470
Phase Preclinical
Structure Type MOL
InChI Key PVAHZDKTBKKNHV-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.36
ALogP
4
HBA
0
HBD
28.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2OS
MW 242.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 4.55
Ki 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28000.0 1
Unchecked
CHEMBL612545
 Ki 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of porcine kidney TNAP using para-nitrophenylphosphate as substrate p... 26860736
Unchecked Ki = 32000.0 nM 4.5 Inhibition of porcine kidney TNAP using para-nitrophenylphosphate as substrate p... 26860736

Literature References

PubMed DOI Target Context # Activities
26860736 10.1016/j.bmcl.2016.01.061 Unchecked 4
26860736 10.1016/j.bmcl.2016.01.061 ADMET 4
26860736 10.1016/j.bmcl.2016.01.061 Alkaline phosphatase, placental type 2
26860736 10.1016/j.bmcl.2016.01.061 Intestinal-type alkaline phosphatase 2
26860736 10.1016/j.bmcl.2016.01.061 Alkaline phosphatase, tissue-nonspecific isozyme 2

Data from ChEMBL 36 via Core Engine