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Compound Detail

CHEMBL3678507

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CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(C)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678507
Phase Preclinical
Structure Type MOL
InChI Key KQMWFBJUYHOBDC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
4.37
ALogP
7
HBA
1
HBD
82.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN6O2
MW 474.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

Ki 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 Ki 10.0 9.8 0.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A Ki = 0.1 nM 10.0 Enzyme Assay: Materials: All chemicals are available from Sigma-Aldrich (St. Lou... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A Ki = 0.1 nM 10.0 Enzyme Assay: Assay: The following phosphodiesterase enzymes may be used: 3′,5′-... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A Ki = 0.4 nM 9.4 Enzyme Assay: Materials: All chemicals are available from Sigma-Aldrich (St. Lou... -

Data from ChEMBL 36 via Core Engine