Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5280568

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280568
Phase Preclinical
Structure Type MOL
InChI Key GJGGSLDXABLZLP-SNVBAGLBSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
1.52
ALogP
4
HBA
1
HBD
53.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18FN3O2
MW 291.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.40

Activity Summary

EC50 2 meas. best 8.89
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL3
CHEMBL614920
 EC50 8.89 8.89 1.3 1
HeLa
CHEMBL399
 EC50 8.8 8.8 1.6 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL3 EC50 = 1.3 nM 8.89 Cytotoxicity against human SK-MEL3 cells assessed as cell growth inhibition upto... 31749907
HeLa EC50 = 1.6 nM 8.8 Cytotoxicity against human HeLa cells assessed as cell growth inhibition measure... 31749907
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 10.0 nM 8.0 Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residue... 31749907

Literature References

PubMed DOI Target Context # Activities
31749907 10.1021/acsmedchemlett.9b00360 ADMET 6
31749907 10.1021/acsmedchemlett.9b00360 SK-MEL3 6
31749907 10.1021/acsmedchemlett.9b00360 No relevant target 4
31749907 10.1021/acsmedchemlett.9b00360 Unchecked 3
31749907 10.1021/acsmedchemlett.9b00360 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 2
31749907 10.1021/acsmedchemlett.9b00360 Cytochrome P450 3A4 1
31749907 10.1021/acsmedchemlett.9b00360 Ribonuclease SLFN12 1
31749907 10.1021/acsmedchemlett.9b00360 HCT-116 1
31749907 10.1021/acsmedchemlett.9b00360 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
31749907 10.1021/acsmedchemlett.9b00360 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
31749907 10.1021/acsmedchemlett.9b00360 3',5'-cyclic-AMP phosphodiesterase 7B 1
31749907 10.1021/acsmedchemlett.9b00360 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
31749907 10.1021/acsmedchemlett.9b00360 Cytochrome P450 2C8 1
31749907 10.1021/acsmedchemlett.9b00360 Cytochrome P450 1A2 1
31749907 10.1021/acsmedchemlett.9b00360 Cytochrome P450 2C9 1
31749907 10.1021/acsmedchemlett.9b00360 Cytochrome P450 2D6 1
31749907 10.1021/acsmedchemlett.9b00360 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31749907 10.1021/acsmedchemlett.9b00360 Phosphodiesterase 6 1
31749907 10.1021/acsmedchemlett.9b00360 cGMP-specific 3',5'-cyclic phosphodiesterase 1
31749907 10.1021/acsmedchemlett.9b00360 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine