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Compound Detail

CHEMBL2007296

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CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2007296
Phase Preclinical
Structure Type MOL
InChI Key VAMDLIMJLAPZGX-UHFFFAOYSA-N
19
Targets
19
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
5.03
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O2
MW 360.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

Ki 19 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.6 7.6 25.1 1
cGMP-dependent protein kinase 1
CHEMBL4273
 Ki 7.5 7.5 31.6 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 7.2 7.2 63.1 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.8 6.8 158.5 1
cGMP-dependent protein kinase 2
CHEMBL2896
 Ki 6.8 6.8 158.5 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 6.6 6.6 251.2 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 6.1 6.1 794.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 6.1 6.1 794.3 1
Protein kinase C delta type
CHEMBL2996
 Ki 6.0 6.0 1000.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.9 5.9 1258.9 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 5.9 5.9 1258.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Ki 5.6 5.6 2511.9 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 Ki 5.4 5.4 3981.1 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.3 5.3 5011.9 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine