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Compound Detail

CHEMBL3678504

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CC(=O)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678504
Phase Preclinical
Structure Type MOL
InChI Key RKEUHNQOPBPRQD-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
4.06
ALogP
7
HBA
1
HBD
82.8
PSA (Ų)
0.58
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 C25H25FN6O2
MW 460.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.12

Activity Summary

Ki 3 meas. best 9.7

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 9.7 9.4667 0.2 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 = 0.2 nM 9.7 Enzyme Assay: Materials: All chemicals are available from Sigma-Aldrich (St. Lou... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A Ki = 0.2 nM 9.7 Enzyme Assay: Assay: The following phosphodiesterase enzymes may be used: 3′,5′-... -
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A Ki = 1.0 nM 9.0 Enzyme Assay: Materials: All chemicals are available from Sigma-Aldrich (St. Lou... -

Data from ChEMBL 36 via Core Engine