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Compound Detail

CHEMBL1968127

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CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1

Basic Information

ChEMBL ID CHEMBL1968127
Phase Preclinical
Structure Type MOL
InChI Key CDZPSYGUMJXDLL-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.19
ALogP
7
HBA
1
HBD
71.5
PSA (Ų)
0.49
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 C22H25FN6O
MW 408.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

Ki 11 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 7.6 7.6 25.1 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.8 6.8 158.5 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.6 5.6 2511.9 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.6 5.6 2511.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.4 5.4 3981.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
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 = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 2511.89 nM 5.6 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-2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta 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