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Compound Detail

CHEMBL219445

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COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219445
Phase Preclinical
Structure Type MOL
InChI Key UBIIFKJMNRPNMT-CQSZACIVSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.25
ALogP
8
HBA
0
HBD
82.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O3
MW 403.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

Ki 7 meas. best 8.4
IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 Ki 8.4 8.4 4.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 8.22 7.64 6.0 5
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 Ki 6.68 6.68 211.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 Ki 6.56 6.56 273.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.0 nM 8.4 Inhibition of rat recombinant PDE10A transfected in Sf9 cells by SPA 17228859
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Ki = 4.0 nM 8.4 Inhibition of PDE10A 18299198
Unchecked IC50 = 6.0 nM 8.22 Inhibition of rat recombinant PDE10A transfected in Sf9 cells by SPA 17228859
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 6.0 nM 8.22 Inhibition of PDE10A (unknown origin) 33412421
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 16.0 nM 7.8 Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect... 26562545
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 16.0 nM 7.8 Inhibition of PDE10A (unknown origin) 34042442
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 64.0 nM 7.19 Inhibition of PDE10A 21602043
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 64.0 nM 7.19 Inhibition of PDE10A (unknown origin) 23978358
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A Ki = 211.0 nM 6.68 Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA 17228859
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A Ki = 211.0 nM 6.68 Inhibition of PDE3A 18299198
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Ki = 273.0 nM 6.56 Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA 17228859
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Ki = 273.0 nM 6.56 Inhibition of PDE3B 18299198

Literature References

PubMed DOI Target Context # Activities
17228859 10.1021/jm060653b Unchecked 4
17228859 10.1021/jm060653b Mus musculus 4
18299198 10.1016/j.bmc.2008.02.013 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
35248836 10.1016/j.ejmech.2022.114218 Mus musculus 2
17228859 10.1021/jm060653b cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
17228859 10.1021/jm060653b cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
18299198 10.1016/j.bmc.2008.02.013 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
18299198 10.1016/j.bmc.2008.02.013 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
21602043 10.1016/j.bmcl.2011.04.067 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22023548 10.1021/jm201148s Unchecked 1
23978358 10.1016/j.bmc.2013.07.030 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
- 10.6019/CHEMBL3301361 No relevant target 1
26562545 10.1016/j.ejmech.2015.10.028 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
35248836 10.1016/j.ejmech.2022.114218 Rattus norvegicus 1
33412421 10.1016/j.ejmech.2020.113123 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
34042442 10.1021/acs.jmedchem.1c00115 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine