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

CHEMBL70391

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
COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70391
Phase Preclinical
Structure Type MOL
InChI Key OZHBSVBPSKZWMX-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
5.25
ALogP
5
HBA
0
HBD
57.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl2N3O2
MW 404.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

IC50 11 meas. best 7.28
Ki 4 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.28 7.28 52.5 5
Unchecked
CHEMBL612545
 IC50 7.28 7.28 53.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 6.83 6.83 149.0 3
Unchecked
CHEMBL612545
 Ki 6.83 6.83 149.0 1
Homo sapiens
CHEMBL372
 IC50 6.65 6.62 224.0 2
Blood
CHEMBL613416
 IC50 6.59 6.59 254.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.16 5.16 7000.0 1
ADMET
CHEMBL612558
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 53.0 nM 7.28 In vitro inhibitory concentration against phosphodiesterase 4. 12852946
Phosphodiesterase 4 IC50 = 52.48 nM 7.28 Inhibitory concentration against phosphodiesterase 4. 12852946
Phosphodiesterase 4 IC50 = 53.0 nM 7.28 Inhibition of Phosphodiesterase 4 from human neutrophils 11012037
Phosphodiesterase 4 IC50 = 53.0 nM 7.28 Inhibition of human Phosphodiesterase 4 11140727
Phosphodiesterase 4 IC50 = 53.0 nM 7.28 Inhibition of human neutrophil phosphodiesterase type IV (PDE4) 11738561
Unchecked IC50 = 53.0 nM 7.28 Inhibition of PDE4 18686943
Phosphodiesterase 4 Ki = 149.0 nM 6.83 Inhibition of rolipram binding to PDE4 from human neutrophils 11012037
Phosphodiesterase 4 Ki = 149.0 nM 6.83 Inhibition of rolipram binding to PDE4 11140727
Phosphodiesterase 4 Ki = 149.0 nM 6.83 Affinity for rolipram binding site (RBS) of human neutrophil phosphodiesterase t... 11738561
Unchecked Ki = 149.0 nM 6.83 Displacement of [3H]rolipram from PDE4 by RBA 18686943
Homo sapiens IC50 = 224.0 nM 6.65 Inhibition of TNF-alpha synthesis in human monocytes 11140727
Homo sapiens IC50 = 254.0 nM 6.59 Inhibition of TNF alpha synthesis in human monocytes 11012037
Blood IC50 = 254.0 nM 6.59 Inhibition of TNFalpha release in human whole blood 18686943
Rattus norvegicus IC50 = 7000.0 nM 5.16 Increased acid secretion in isolated whole rat stomach 11012037
ADMET IC50 = 7000.0 nM 5.16 Toxicity in rat stomach assessed as reduction in ability to increase acid secret... 18686943

Literature References

PubMed DOI Target Context # Activities
11738561 10.1016/s0960-894x(01)00668-0 Phosphodiesterase 4 3
12852946 10.1016/s0960-894x(03)00493-1 Phosphodiesterase 4 2
11012037 10.1016/s0960-894x(00)00449-2 Phosphodiesterase 4 2
11140727 10.1016/s0960-894x(00)00587-4 Phosphodiesterase 4 2
18686943 10.1021/jm800582j Unchecked 2
11012037 10.1016/s0960-894x(00)00449-2 Homo sapiens 1
11012037 10.1016/s0960-894x(00)00449-2 Rattus norvegicus 1
11012037 10.1016/s0960-894x(00)00449-2 Canis familiaris 1
11140727 10.1016/s0960-894x(00)00587-4 Homo sapiens 1
18686943 10.1021/jm800582j Blood 1
18686943 10.1021/jm800582j ADMET 1
18686943 10.1021/jm800582j Canis familiaris 1

Data from ChEMBL 36 via Core Engine