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Compound Detail

CHEMBL1383312

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CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383312
Phase Preclinical
Structure Type MOL
InChI Key CVKZBNTUFRIIRC-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
4.05
ALogP
5
HBA
0
HBD
45.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5
MW 279.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.35

Activity Summary

EC50 4 meas. best 6.68
IC50 3 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.68 6.68 208.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.67 6.67 213.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 6.37 6.37 429.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 939.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.56 4.56 27600.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.43 4.43 36900.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.32 4.32 48300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 208.0 nM 6.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase EC50 = 213.0 nM 6.67 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Heat shock factor protein 1 EC50 = 429.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 939.0 nM 6.03 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Intestinal-type alkaline phosphatase IC50 = 27600.0 nM 4.56 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 36900.0 nM 4.43 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 48300.0 nM 4.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine