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Compound Detail

CHEMBL1594910

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CC(C)(C)c1ccc(C(=O)Nc2nc[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1594910
Phase Preclinical
Structure Type MOL
InChI Key QTWFVXYPXUVZHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.35
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.85
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 C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.81

Activity Summary

EC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 5.35 5.35 4490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 4490.0 nM 5.35 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -

Data from ChEMBL 36 via Core Engine