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Compound Detail

CHEMBL1376166

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O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376166
Phase Preclinical
Structure Type MOL
InChI Key MPQDFTLAQDFNLN-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.39
ALogP
6
HBA
0
HBD
79.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O4
MW 396.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

EC50 8 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.51 6.3 309.0 3
Unchecked
CHEMBL612545
 EC50 6.3 6.164 501.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 309.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 338.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 501.0 nM 6.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 633.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 681.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 738.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 959.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 1204.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine