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Compound Detail

CHEMBL1982563

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COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1982563
Phase Preclinical
Structure Type MOL
InChI Key IILNBGZKSQQREW-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.39
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN6O
MW 420.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

Ki 17 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
 Ki 7.7 7.7 19.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 7.6 7.6 25.1 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 6.2 6.2 631.0 1
Casein kinase I isoform alpha
CHEMBL2793
 Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.9 5.9 1258.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.6 5.6 2511.9 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Ki 5.6 5.6 2511.9 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.5 5.5 3162.3 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-1
CHEMBL2426
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 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 = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine