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Compound Detail

CHEMBL32442

CDP840
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COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32442
Name CDP840
Phase Preclinical
Structure Type MOL
InChI Key UTUUPXBCDMQYRR-HSZRJFAPSA-N
9
Targets
27
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
5.79
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO2
MW 373.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.01

Activity Summary

IC50 23 meas. best 9.17
Ki 3 meas. best 8.4
EC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 IC50 9.17 9.17 0.7 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.85 8.85 1.4 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 8.68 7.6422 2.1 9
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.68 8.68 2.1 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 Ki 8.4 8.4 4.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.35 7.3317 4.5 6
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 8.35 8.35 4.5 1
Unchecked
CHEMBL612545
 Ki 7.8 7.8 16.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 7.22 7.22 60.0 1
U-937
CHEMBL612794
 EC50 6.54 6.54 290.0 1
Homo sapiens
CHEMBL372
 IC50 5.07 4.8967 8500.0 3
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus
T1/2 1.0 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 0.67 nM 9.17 Inhibition of TNFalpha release in human whole blood 18686943
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 1.4 nM 8.85 Inhibitory activity against PDE4B 16168647
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 2.1 nM 8.68 Inhibitory activity against PDE4A 16168647
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2.1 nM 8.68 Inhibitory activity against PDE4D 16168647
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.0 nM 8.4 Inhibition of human recombinant phosphodiesterase 4A 12031318
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.0 nM 8.4 Inhibition of Phosphodiesterase-4A (PDE4) 12749899
3',5'-cyclic-AMP phosphodiesterase 4A Ki = 4.0 nM 8.4 Inhibition of recombinant human PDE4A expressed in Sf9 cells 11052785
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.2 nM 8.38 Inhibition of human Phosphodiesterase 4A isoform using construct representing th... 12270195
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.2 nM 8.38 Inhibition of GST-tagged PDE4A 18686943
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.3 nM 8.37 Inhibitory concentration against human PDE4A isoform using a construct represent... 12031319
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 4.3 nM 8.37 In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... 12773045
Phosphodiesterase 4 IC50 = 4.5 nM 8.35 Inhibition of guinea pig macrophage Phosphodiesterase 4 9871649
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 4.5 nM 8.35 Inhibitory activity against PDE4C 16168647
Phosphodiesterase 4 IC50 = 14.0 nM 7.85 Inhibition of LPS-induced TNFalpha production in human whole blood 16168647
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H]rolipram from PDE4 by RBA 18686943
Phosphodiesterase 4 IC50 = 19.95 nM 7.7 Inhibitory concentration against phosphodiesterase 4 (PDE4) in cytosol of human ... 12036360
Phosphodiesterase 4 IC50 = 19.95 nM 7.7 Inhibitory activity against phosphodiesterase 4 carried out in the cytosol of hu... 12036361
Phosphodiesterase 4 Ki = 60.0 nM 7.22 Displacement of [3H]rolipram binding to guinea pig brain membrane 9871649
U-937 EC50 = 290.0 nM 6.54 Arbitary maximal response for cAMP elevation from baseline level was evaluated i... 9632360
Phosphodiesterase 4 IC50 = 600.0 nM 6.22 Inhibition of LPS-induced TNFalpha production in squirrel monkey whole blood 16168647

Literature References

PubMed DOI Target Context # Activities
12031318 10.1016/s0960-894x(02)00202-0 Cavia porcellus 3
16168647 10.1016/j.bmcl.2005.08.036 Phosphodiesterase 4 3
11052785 10.1021/jm000065c 3',5'-cyclic-AMP phosphodiesterase 4A 2
9871649 10.1016/s0960-894x(97)10206-2 Phosphodiesterase 4 2
12036360 10.1021/jm0110340 Phosphodiesterase 4 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
12031319 10.1016/s0960-894x(02)00190-7 3',5'-cyclic-AMP phosphodiesterase 4A 2
12036360 10.1021/jm0110340 Unchecked 2
16168647 10.1016/j.bmcl.2005.08.036 Ovis aries 2
12031319 10.1016/s0960-894x(02)00190-7 Mustela putorius furo 1
12749899 10.1016/s0960-894x(03)00314-7 3',5'-cyclic-AMP phosphodiesterase 4A 1
12773045 10.1021/jm0204542 Unchecked 1
12773045 10.1021/jm0204542 3',5'-cyclic-AMP phosphodiesterase 4A 1
12270195 10.1016/s0960-894x(02)00615-7 Homo sapiens 1
12270195 10.1016/s0960-894x(02)00615-7 3',5'-cyclic-AMP phosphodiesterase 4A 1
12031318 10.1016/s0960-894x(02)00202-0 3',5'-cyclic-AMP phosphodiesterase 4A 1
12031319 10.1016/s0960-894x(02)00190-7 ADMET 1
12031319 10.1016/s0960-894x(02)00190-7 Rattus norvegicus 1
9632360 10.1021/jm9800090 Phosphodiesterase 4 1
12031318 10.1016/s0960-894x(02)00202-0 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine