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Compound Detail

CHEMBL3182775

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C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3182775
Phase Preclinical
Structure Type MOL
InChI Key YLAYHHYWGOGYKQ-WSDLNYQXSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.92
ALogP
7
HBA
2
HBD
131.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O4
MW 412.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.10

Activity Summary

EC50 4 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.32 6.1167 476.0 3
Unchecked
CHEMBL612545
 EC50 6.22 6.22 605.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 476.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 605.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 918.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1017.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine