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Compound Detail

CHEMBL1994555

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CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12

Basic Information

ChEMBL ID CHEMBL1994555
Phase Preclinical
Structure Type MOL
InChI Key QZPFUALVXZAFDD-UHFFFAOYSA-N
24
Targets
24
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.39
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O
MW 265.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.64

Activity Summary

Ki 24 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
Ki 7.0 7.0 100.0 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.7 6.7 199.5 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 6.7 6.7 199.5 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.5 6.5 316.2 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.4 6.4 398.1 1
Aurora kinase A
CHEMBL4722
Ki 6.4 6.4 398.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.1 6.1 794.3 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.9 5.9 1258.9 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 5.9 5.9 1258.9 1
Aurora kinase B
CHEMBL2185
Ki 5.7 5.7 1995.3 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.7 5.7 1995.3 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.7 5.7 1995.3 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.5 5.5 3162.3 1
LIM domain kinase 1
CHEMBL3836
Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 5.5 5.5 3162.3 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 5.4 5.4 3981.1 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 5.3 5.3 5011.9 1
Focal adhesion kinase 1
CHEMBL2695
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 1995.26 nM 5.7 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... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine