Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL441428

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441428
Phase Preclinical
Structure Type MOL
InChI Key OSCYLUQUDCIHGJ-KNTRCKAVSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.04
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.34
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 C20H24N2O6
MW 388.42
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 10.82 10.82 0.0 1
Cavia porcellus
CHEMBL369
 IC50 9.66 9.66 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
F 20.0 % Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 0.015 nM 10.82 Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth m... 3339603
Cavia porcellus IC50 = 0.22 nM 9.66 Inhibition of tonic (slow) component of K+ depolarization response in guinea pig... 3339603

Literature References

PubMed DOI Target Context # Activities
3746811 10.1021/jm00159a007 Cytochrome P450 3A4 2
10891117 10.1021/jm0000564 No relevant target 2
10891117 10.1021/jm0000564 ADMET 2
3339603 10.1021/jm00397a005 Voltage-gated L-type calcium channel 1
3339603 10.1021/jm00397a005 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine