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Compound Detail

CHEMBL1969049

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COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1969049
Phase Preclinical
Structure Type MOL
InChI Key ZCXXFPLQFFRMPN-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.56
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.74
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 C22H22N2O2
MW 346.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

Ki 21 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
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 7.2 7.2 63.1 1
cGMP-dependent protein kinase 1
CHEMBL4273
 Ki 7.2 7.2 63.1 1
cGMP-dependent protein kinase 2
CHEMBL2896
 Ki 7.1 7.1 79.4 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 7.1 7.1 79.4 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 7.0 7.0 100.0 1
Protein kinase C delta type
CHEMBL2996
 Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 6.9 6.9 125.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 Ki 6.5 6.5 316.2 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 6.2 6.2 631.0 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 Ki 5.8 5.8 1584.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.7 5.7 1995.3 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.7 5.7 1995.3 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.4 5.4 3981.1 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 5.4 5.4 3981.1 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.4 5.4 3981.1 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 5.1 5.1 7943.3 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 = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase 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... -
Ribosomal protein S6 kinase beta-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine