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Compound Detail

CHEMBL1969755

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O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1F

Basic Information

ChEMBL ID CHEMBL1969755
Phase Preclinical
Structure Type MOL
InChI Key JIFGOPCFXJIPNK-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.22
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN2O2
MW 350.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

Ki 11 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.9 6.9 125.9 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.4 6.4 398.1 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.3 6.3 501.2 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.3 6.3 501.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.2 6.2 631.0 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.9 5.9 1258.9 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-4
CHEMBL3125
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.6 5.6 2511.9 1
LIM domain kinase 1
CHEMBL3836
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 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-4 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 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