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Compound Detail

CHEMBL1613639

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CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1613639
Phase Preclinical
Structure Type MOL
InChI Key CXNFECFBSYNUCV-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.42
ALogP
8
HBA
3
HBD
137.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N6O4
MW 384.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.64

Activity Summary

EC50 7 meas. best 6.96
IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.96 6.52 109.0 4
BJ
CHEMBL614358
 EC50 5.74 5.6033 1807.0 3
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 109.0 nM 6.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 134.0 nM 6.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 216.0 nM 6.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 1807.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2652.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2664.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3165.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 26300.0 nM 4.58 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Data from ChEMBL 36 via Core Engine