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Compound Detail

CHEMBL1987073

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O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1987073
Phase Preclinical
Structure Type MOL
InChI Key QATMNAAQTUISJK-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
4.78
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN6O
MW 428.88
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

Ki 16 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 8.9 8.9 1.3 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 8.2 8.2 6.3 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 7.7 7.7 19.9 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 7.7 7.7 19.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 7.1 7.1 79.4 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 7.1 7.1 79.4 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 7.0 7.0 100.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 7.0 7.0 100.0 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 6.6 6.6 251.2 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 6.6 6.6 251.2 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 6.6 6.6 251.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.7 5.7 1995.3 1
Casein kinase I isoform alpha
CHEMBL2793
 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 = 1.259 nM 8.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Maternal embryonic leucine zipper kinase Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha 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