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Compound Detail

CHEMBL1991395

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CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991395
Phase Preclinical
Structure Type MOL
InChI Key PTSWSUSIGQQZOO-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.42
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.52
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 C21H21FN6O
MW 392.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

Ki 17 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
 Ki 7.8 7.8 15.8 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 7.3 7.3 50.1 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
 Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 6.0 6.0 1000.0 1
Casein kinase I isoform alpha
CHEMBL2793
 Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.7 5.7 1995.3 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.7 5.7 1995.3 1
Casein kinase I isoform gamma-2
CHEMBL2543
 Ki 5.6 5.6 2511.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 5.4 5.4 3981.1 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 5.4 5.4 3981.1 1
Casein kinase I isoform gamma-1
CHEMBL2426
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Megakaryocyte-associated tyrosine-protein kinase Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 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 = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine