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Compound Detail

CHEMBL1992231

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O=C(O)c1ccccc1Nc1ncnc(Nc2ccc(F)cc2)n1

Basic Information

ChEMBL ID CHEMBL1992231
Phase Preclinical
Structure Type MOL
InChI Key IABDKYMGRMDGMM-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
3.20
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12FN5O2
MW 325.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.34

Activity Summary

Ki 14 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 8.6 8.6 2.5 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 7.1 7.1 79.4 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 6.9 6.9 125.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.3 6.3 501.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.2 6.2 631.0 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.2 6.2 631.0 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 6.1 6.1 794.3 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.0 6.0 1000.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.8 5.8 1584.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Maternal embryonic leucine zipper kinase Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine