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Compound Detail

CHEMBL2002613

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COc1cc(OC)cc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2002613
Phase Preclinical
Structure Type MOL
InChI Key JJTYLBBKGQOISV-UHFFFAOYSA-N
18
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.14
ALogP
7
HBA
2
HBD
107.0
PSA (Ų)
0.38
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 C25H22N6O3
MW 454.49
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

Ki 18 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 9.4 9.4 0.4 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 8.6 8.6 2.5 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 7.9 7.9 12.6 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 7.8 7.8 15.8 1
Cyclin-dependent kinase 8
CHEMBL5719
 Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 7.5 7.5 31.6 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 7.5 7.5 31.6 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 7.4 7.4 39.8 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 7.0 7.0 100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.6 6.6 251.2 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 6.4 6.4 398.1 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.2 6.2 631.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Ki 6.1 6.1 794.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 5.9 5.9 1258.9 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 0.3981 nM 9.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
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... -
Cyclin-dependent kinase 5 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Maternal embryonic leucine zipper kinase Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit delta Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine