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Compound Detail

CHEMBL4210475

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210475
Phase Preclinical
Structure Type MOL
InChI Key VZKJWTFPORBEEH-LOSJGSFVSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
4.43
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.41
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 C31H36N4O4
MW 528.65
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.59

Activity Summary

Ki 6 meas. best 7.4
IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Class 1 phosphodiesterase PDEB1
CHEMBL2010636
 Ki 7.4 7.1333 39.8 3
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 Ki 6.2 6.0667 631.0 3
Trypanosoma brucei
CHEMBL612849
 IC50 5.3 5.28 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Class 1 phosphodiesterase PDEB1 Ki = 39.81 nM 7.4 Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cell... 29672041
Class 1 phosphodiesterase PDEB1 Ki = 100.0 nM 7.0 Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cell... 29672041
Class 1 phosphodiesterase PDEB1 Ki = 100.0 nM 7.0 Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... 31327675
3',5'-cyclic-AMP phosphodiesterase 4B Ki = 630.96 nM 6.2 Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cell... 29672041
3',5'-cyclic-AMP phosphodiesterase 4B Ki = 1000.0 nM 6.0 Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cell... 29672041
3',5'-cyclic-AMP phosphodiesterase 4B Ki = 1000.0 nM 6.0 Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s... 31327675
Trypanosoma brucei IC50 = 5011.87 nM 5.3 Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... 31327675
Trypanosoma brucei IC50 = 5500.0 nM 5.26 Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei Squi... 29672041

Literature References

PubMed DOI Target Context # Activities
29672041 10.1021/acs.jmedchem.7b01670 Trypanosoma brucei 4
29672041 10.1021/acs.jmedchem.7b01670 Class 1 phosphodiesterase PDEB1 3
29672041 10.1021/acs.jmedchem.7b01670 Unchecked 2
29672041 10.1021/acs.jmedchem.7b01670 3',5'-cyclic-AMP phosphodiesterase 4B 2
29672041 10.1021/acs.jmedchem.7b01670 MRC5 1
31327675 10.1016/j.bmc.2019.06.027 Unchecked 1
31327675 10.1016/j.bmc.2019.06.027 Trypanosoma brucei 1
31327675 10.1016/j.bmc.2019.06.027 3',5'-cyclic-AMP phosphodiesterase 4B 1
31327675 10.1016/j.bmc.2019.06.027 Class 1 phosphodiesterase PDEB1 1
31378593 10.1016/j.bmc.2019.06.026 Unchecked 1

Data from ChEMBL 36 via Core Engine