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Compound Detail

CHEMBL1999126

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CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1999126
Phase Preclinical
Structure Type MOL
InChI Key ZPHAPKWGRXVJQR-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.18
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N5O2
MW 407.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.52

Activity Summary

Ki 21 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.8 5.8 1584.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 5.8 5.8 1584.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.7 5.7 1995.3 1
SRSF protein kinase 1
CHEMBL4375
 Ki 5.7 5.7 1995.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
 Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.6 5.6 2511.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 5.5 5.5 3162.3 1
Aurora kinase B
CHEMBL2185
 Ki 5.5 5.5 3162.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.4 5.4 3981.1 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Ki 5.3 5.3 5011.9 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 Ki 5.2 5.2 6309.6 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 Ki 5.1 5.1 7943.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine