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Compound Detail

CHEMBL1972119

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O=C(Nc1cccc(N2CCOCC2)n1)Nc1ccnc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1972119
Phase Preclinical
Structure Type MOL
InChI Key MJCKUHBSAUHVJE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
4.13
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3N5O2
MW 417.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.03

Activity Summary

Ki 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 8.0 8.0 10.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 8.0 8.0 10.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 7.3 7.3 50.1 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 6.7 6.7 199.5 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.2 5.2 6309.6 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 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