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

CHEMBL2071342

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
CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071342
Phase Preclinical
Structure Type MOL
InChI Key WBQNJPBYOGNEQC-UHFFFAOYSA-N
9
Targets
18
Activities
2
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
2.03
ALogP
9
HBA
2
HBD
131.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20FN7O3S2
MW 453.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.59

Activity Summary

IC50 14 meas. best 6.93
Ki 4 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.44 7.44 36.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.93 6.93 118.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.93 6.93 117.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.77 6.43 170.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.57 6.1967 270.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 6.5 6.5 320.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.44 6.035 360.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.33 6.33 470.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.02 5.705 960.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.88 5.88 1330.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 5.85 5.85 1400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.52 5.52 3030.0 1
Blood
CHEMBL613416
 IC50 5.15 5.15 7053.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1954.71 ng.hr.mL-1 Rattus norvegicus
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 490.0 nM Rattus norvegicus
F 24.0 % Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 36.0 nM 7.44 Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins... 22863202
Dual specificity protein kinase CLK2 IC50 = 117.0 nM 6.93 Inhibition of CLK2 22863202
Dual specificity protein kinase CLK1 IC50 = 118.0 nM 6.93 Inhibition of CLK1 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 170.0 nM 6.77 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 320.0 nM 6.5 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 360.0 nM 6.44 Inhibition of PI3Kbeta (unknown origin) using L-alpha-phosphatidylinositol as su... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 470.0 nM 6.33 Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins... 22863202
NON-PROTEIN TARGET IC50 = 590.0 nM 6.23 Antiinflammatory activity in mouse B cells assessed as inhibition of mitogen-ind... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 810.0 nM 6.09 Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 960.0 nM 6.02 Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate... 34384024
Phosphatidylinositol 4-kinase beta IC50 = 1330.0 nM 5.88 Inhibition of PI4Kbeta 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1400.0 nM 5.85 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202
NON-PROTEIN TARGET IC50 = 1610.0 nM 5.79 Antiinflammatory activity in human B cells assessed as inhibition of mitogen-ind... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2360.0 nM 5.63 Inhibition of human PI3Kbeta expressed in rat fibroblast cells assessed as reduc... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3030.0 nM 5.52 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4030.0 nM 5.39 Inhibition of human PI3Kdelta expressed in rat fibroblast cells assessed as redu... 34384024
Blood IC50 = 7053.0 nM 5.15 Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub... 34384024

Literature References

PubMed DOI Target Context # Activities
22863202 10.1016/j.bmcl.2012.07.042 Rattus norvegicus 7
22863202 10.1016/j.bmcl.2012.07.042 NON-PROTEIN TARGET 3
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
22863202 10.1016/j.bmcl.2012.07.042 Dual specificity protein kinase CLK1 1
34384024 10.1021/acs.jmedchem.1c00986 Blood 1
22863202 10.1016/j.bmcl.2012.07.042 Unchecked 1
22863202 10.1016/j.bmcl.2012.07.042 Dual specificity protein kinase CLK2 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4-kinase beta 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
22863202 10.1016/j.bmcl.2012.07.042 DNA-dependent protein kinase catalytic subunit 1
22863202 10.1016/j.bmcl.2012.07.042 Serine/threonine-protein kinase mTOR 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine