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Compound Detail

CHEMBL259388

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Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259388
Phase Preclinical
Structure Type MOL
InChI Key MFVJXLPANKSLLD-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.34
ALogP
5
HBA
0
HBD
37.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26FN3OS
MW 459.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 5.55
EC50 2 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.55 4.7833 2800.0 3
Diacylglycerol kinase alpha
CHEMBL4105787
 IC50 5.42 4.855 3800.0 4
Unchecked
CHEMBL612545
 EC50 4.76 4.75 17400.0 2
Diacylglycerol kinase alpha
CHEMBL4523237
 IC50 4.7 4.7 20000.0 1
Diacylglycerol kinase alpha
CHEMBL4523195
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of diacylglycerol kinase in isolated platelet membrane 18077363
Diacylglycerol kinase alpha IC50 = 3800.0 nM 5.42 Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated... 30611057
Unchecked EC50 = 17400.0 nM 4.76 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 18300.0 nM 4.74 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Diacylglycerol kinase alpha IC50 = 19700.0 nM 4.71 Inhibition of OST-tagged DGKalpha (unknown origin) expressed in MDCK cell homoge... 30611057
Diacylglycerol kinase alpha IC50 = 20000.0 nM 4.7 Inhibition of rat FLAG-tagged DGKalpha expressed in HEK293T cells using DAG as s... 30611057
Diacylglycerol kinase alpha IC50 = 20000.0 nM 4.7 Inhibition of FLAG-tagged DGKa (unknown origin) using lipids and [gamma-32P]-ATP... -
Diacylglycerol kinase alpha IC50 = 25000.0 nM 4.6 Inhibition of pig FLAG3-tagged DGKalpha expressed in African green monkey COS7 c... 30611057
Diacylglycerol kinase alpha IC50 = 25400.0 nM 4.59 Inhibition of DGK alpha (unknown origin) 37465293
Unchecked IC50 = 35850.0 nM 4.45 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 44740.0 nM 4.35 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -

Literature References

PubMed DOI Target Context # Activities
30611057 10.1016/j.ejmech.2018.12.061 Diacylglycerol kinase alpha 6
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
18077363 10.1073/pnas.0708800104 Casein kinase I isoform gamma-1 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK3 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase-like 1 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 6 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit delta 1
37465293 10.1021/acsmedchemlett.3c00063 Diacylglycerol kinase alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1

Data from ChEMBL 36 via Core Engine