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Compound Detail

CHEMBL3286929

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c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3286929
Phase Preclinical
Structure Type MOL
InChI Key LTZKEDSUXKTTTC-KXQOOQHDSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

603.8
MW (Da)
8.39
ALogP
6
HBA
1
HBD
56.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H37N5O
MW 603.77
Aromatic Rings 7
Heavy Atoms 46
NP-Likeness -0.68

Activity Summary

Kd 4 meas. best 8.96
IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
CHEMBL3860
 Kd 8.96 7.8525 1.1 4
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
CHEMBL3860
 IC50 7.68 7.68 21.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 1.1 nM 8.96 Binding affinity to PDE-delta (unknown origin) by time-resolved fluorescence ani... 24884780
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta IC50 = 21.0 nM 7.68 Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Esch... 30562696
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 24.0 nM 7.62 Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incuba... 28929751
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 38.0 nM 7.42 Binding affinity to His6-tagged PDEdelta (unknown origin) by isothermal titratio... 30562696
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 39.0 nM 7.41 Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged hum... 38758695
A549 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human A549 cells harboring KRAS G12S point mu... 30562696

Literature References

PubMed DOI Target Context # Activities
24884780 10.1021/jm500632s Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
30562696 10.1016/j.ejmech.2018.12.018 PDE6D/KRAS 3
38758695 10.1021/acs.jmedchem.3c02129 Unchecked 3
30562696 10.1016/j.ejmech.2018.12.018 Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
38758695 10.1021/acs.jmedchem.3c02129 SW480 1
38758695 10.1021/acs.jmedchem.3c02129 MDA-MB-231 1
38758695 10.1021/acs.jmedchem.3c02129 PANC-1 1
38758695 10.1021/acs.jmedchem.3c02129 SW-403 1
38758695 10.1021/acs.jmedchem.3c02129 MIA PaCa-2 1
38758695 10.1021/acs.jmedchem.3c02129 SW-620 1
38758695 10.1021/acs.jmedchem.3c02129 Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 1
- 10.6019/EOS300108 HepG2 1
32603594 10.1021/acs.jmedchem.0c00929 Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 1
30562696 10.1016/j.ejmech.2018.12.018 A549 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28929751 10.1021/acs.jmedchem.7b01243 No relevant target 1

Data from ChEMBL 36 via Core Engine