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Compound Detail

CHEMBL3194449

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C/C(=N\Nc1ccc2nncn2n1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3194449
Phase Preclinical
Structure Type MOL
InChI Key NPSXXNUFHOMKDH-OQLLNIDSSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
1.36
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.56
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 C12H11N7
MW 253.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.60

Activity Summary

EC50 7 meas. best 6.04
IC50 4 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.04 5.3225 912.0 4
Unchecked
CHEMBL612545
 EC50 5.3 5.2233 4953.0 3
Unchecked
CHEMBL612545
 IC50 4.43 4.305 37200.0 2
Exodeoxyribonuclease V
CHEMBL2095232
 IC50 4.24 4.24 57133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 912.0 nM 6.04 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 4288.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 4953.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6130.0 nM 5.21 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 6991.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
BJ EC50 = 8411.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 15972.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 37200.0 nM 4.43 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Exodeoxyribonuclease V IC50 = 57133.0 nM 4.24 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 65700.0 nM 4.18 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine