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Compound Detail

CHEMBL453357

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Oc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453357
Phase Preclinical
Structure Type MOL
InChI Key PWNPRLOJESZMHX-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.2
MW (Da)
5.30
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2N3O
MW 382.25
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 7.43
Ki 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.0 1
Blood
CHEMBL613416
 IC50 7.34 7.34 46.0 1
Unchecked
CHEMBL612545
 Ki 6.57 6.57 271.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 27.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 37.0 nM 7.43 Inhibition of PDE4 18686943
Blood IC50 = 46.0 nM 7.34 Inhibition of TNFalpha release in human whole blood 18686943
Unchecked Ki = 271.0 nM 6.57 Displacement of [3H]rolipram from PDE4 by RBA 18686943

Literature References

PubMed DOI Target Context # Activities
18686943 10.1021/jm800582j Unchecked 2
18686943 10.1021/jm800582j Blood 1
18686943 10.1021/jm800582j Rattus norvegicus 1
18686943 10.1021/jm800582j Cavia porcellus 1

Data from ChEMBL 36 via Core Engine