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Compound Detail

CHEMBL1570846

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CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1570846
Phase Preclinical
Structure Type MOL
InChI Key FIJAKGILZZNRAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
2.88
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17BrN4O2
MW 353.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.82

Activity Summary

EC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 5.45 5.45 3560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 3560.0 nM 5.45 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -

Data from ChEMBL 36 via Core Engine