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Compound Detail

CHEMBL1995832

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COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12

Basic Information

ChEMBL ID CHEMBL1995832
Phase Preclinical
Structure Type MOL
InChI Key UCOWZARZLHNDKP-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
3.57
ALogP
8
HBA
2
HBD
97.5
PSA (Ų)
0.45
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 C22H22F2N6O2
MW 440.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

Ki 16 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 7.9 7.9 12.6 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.3 6.3 501.2 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.1 6.1 794.3 1
LIM domain kinase 1
CHEMBL3836
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.9 5.9 1258.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.6 5.6 2511.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 501.19 nM 6.3 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 D2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 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 = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 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