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Compound Detail

CHEMBL1407944

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Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1407944
Phase Preclinical
Structure Type MOL
InChI Key APDFJFYLDIALBR-ZVHZXABRSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.95
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O
MW 398.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.28

Activity Summary

EC50 13 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.49 5.627 327.0 10
BJ
CHEMBL614358
 EC50 6.22 6.04 603.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 327.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 576.0 nM 6.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 603.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 624.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1009.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 1277.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 1745.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
BJ EC50 = 2045.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 2089.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 5897.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
Unchecked EC50 = 7439.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 10114.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 13991.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine