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Compound Detail

CHEMBL1986603

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Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986603
Phase Preclinical
Structure Type MOL
InChI Key XBNSDTLFWKORGH-UHFFFAOYSA-N
12
Targets
14
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.75
ALogP
8
HBA
3
HBD
127.0
PSA (Ų)
0.39
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 C21H21N7O3S
MW 451.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.92

Activity Summary

Ki 10 meas. best 8.4
IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.4 8.4 4.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.3 7.43 5.0 3
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.4 7.4 40.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 6.9 6.9 125.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.82 6.82 150.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.8 6.8 158.5 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.7 6.7 199.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 6.47 6.47 340.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 6.3 6.3 501.2 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 6.1 6.1 794.3 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 5.99 5.99 1020.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 311.54 ng.hr.mL-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 50.0 nM Rattus norvegicus
F 3.0 % Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
Tmax 8.0 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 delta isoform Ki = 4.0 nM 8.4 Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins... 22863202
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Antiinflammatory activity in human B cells assessed as inhibition of mitogen-ind... 22863202
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Antiinflammatory activity in mouse B cells assessed as inhibition of mitogen-ind... 22863202
Phosphatidylinositol 4-kinase beta IC50 = 40.0 nM 7.4 Inhibition of PI4Kbeta 22863202
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 150.0 nM 6.82 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 340.0 nM 6.47 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NON-PROTEIN TARGET IC50 = 720.0 nM 6.14 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in... 22863202
Misshapen-like kinase 1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 1020.0 nM 5.99 Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins... 22863202

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
22863202 10.1016/j.bmcl.2012.07.042 Unchecked 3
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 4,5-bisphosphate 3-kinase catalytic subunit alpha 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 beta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Serine/threonine-protein kinase mTOR 1
22863202 10.1016/j.bmcl.2012.07.042 DNA-dependent protein kinase catalytic subunit 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 Phosphatidylinositol 4-kinase beta 1
22863202 10.1016/j.bmcl.2012.07.042 No relevant target 1

Data from ChEMBL 36 via Core Engine