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Compound Detail

CHEMBL5771360

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CC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5771360
Phase Preclinical
Structure Type MOL
InChI Key KIQPZAGKFIBQLE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
4.06
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F5N5O
MW 429.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

Ki 4 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 Ki 10.34 9.915 0.0 2
Unchecked
CHEMBL612545
 Ki 10.17 9.735 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.046 nM 10.34 Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc... -
Unchecked Ki = 0.067 nM 10.17 Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc... -
cGMP-dependent 3',5'-cyclic phosphodiesterase Ki = 0.32 nM 9.49 Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc... -
Unchecked Ki = 0.5 nM 9.3 Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc... -

Data from ChEMBL 36 via Core Engine