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Compound Detail

CHEMBL1996543

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NC(COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1996543
Phase Preclinical
Structure Type MOL
InChI Key VUDAXHCEPITOSW-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.32
ALogP
3
HBA
2
HBD
63.9
PSA (Ų)
0.54
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 C22H20FN3O
MW 361.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

Ki 15 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.7 6.7 199.5 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.3 6.3 501.2 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.7 5.7 1995.3 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 5.4 5.4 3981.1 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 5.4 5.4 3981.1 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.3 5.3 5011.9 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 5.2 5.2 6309.6 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 5.1 5.1 7943.3 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.1 5.1 7943.3 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine