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Compound Detail

CHEMBL4061005

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Cc1ccc(-n2nc3c(=O)n(CCC(=O)N4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061005
Phase Preclinical
Structure Type MOL
InChI Key CEYOESHORJKVDW-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

633.7
MW (Da)
5.29
ALogP
8
HBA
1
HBD
105.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H36FN7O3
MW 633.73
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 4.91
Kd 3 meas. best 9.22

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 9.22 8.45 0.6 3
CAPAN-1
CHEMBL614536
 IC50 4.91 4.7433 12400.0 3

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 = 0.6 nM 9.22 Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incuba... 28929751
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 2.0 nM 8.7 Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incuba... 28929751
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 37.0 nM 7.43 Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incuba... 28929751
CAPAN-1 IC50 = 12400.0 nM 4.91 Antiproliferative activity against KRAS-dependent human Capan1 cells after 48 hr... 28929751
CAPAN-1 IC50 = 18600.0 nM 4.73 Antiproliferative activity against KRAS-dependent human Capan1 cells after 48 hr... 28929751
CAPAN-1 IC50 = 25600.0 nM 4.59 Antiproliferative activity against KRAS-dependent human Capan1 cells after 48 hr... 28929751

Literature References

PubMed DOI Target Context # Activities
28929751 10.1021/acs.jmedchem.7b01243 CAPAN-1 7
28929751 10.1021/acs.jmedchem.7b01243 Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 6
28929751 10.1021/acs.jmedchem.7b01243 No relevant target 3

Data from ChEMBL 36 via Core Engine