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Compound Detail

CHEMBL1415885

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N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1415885
Phase Preclinical
Structure Type MOL
InChI Key VWNVIJBBANKZES-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.99
ALogP
6
HBA
1
HBD
64.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N6
MW 484.61
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.98

Activity Summary

EC50 6 meas. best 6.21
IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.21 5.51 613.0 6
Unchecked
CHEMBL612545
 IC50 5.16 4.6733 6970.0 3
Jurkat
CHEMBL397
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 613.0 nM 6.21 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2439.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 5470.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked IC50 = 6970.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Unchecked EC50 = 7155.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Jurkat IC50 = 8300.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked EC50 = 17000.0 nM 4.77 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked IC50 = 32200.0 nM 4.49 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked IC50 = 43200.0 nM 4.37 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both... -

Data from ChEMBL 36 via Core Engine