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Compound Detail

CHEMBL1980142

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

Basic Information

ChEMBL ID CHEMBL1980142
Phase Preclinical
Structure Type MOL
InChI Key FBWWNLBZZFVRQY-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
5.31
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F6N4O
MW 400.28
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.61

Activity Summary

Ki 7 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 8.2 8.2 6.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 7.7 7.7 19.9 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.1 6.1 794.3 1
MAP kinase-activated protein kinase 5
CHEMBL3094
 Ki 6.0 6.0 1000.0 1
cGMP-dependent protein kinase 1
CHEMBL4273
 Ki 5.9 5.9 1258.9 1
Aurora kinase A
CHEMBL4722
 Ki 5.9 5.9 1258.9 1
SRSF protein kinase 1
CHEMBL4375
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-activated protein kinase 5 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine