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Compound Detail

CHEMBL2006010

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O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(Cl)c(Cl)ccc12

Basic Information

ChEMBL ID CHEMBL2006010
Phase Preclinical
Structure Type MOL
InChI Key JFGACSUTAMZDKC-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.2
MW (Da)
5.60
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.59
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 C16H9Cl2F3N4O
MW 401.18
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

Ki 15 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.6 6.6 251.2 1
MAP kinase-activated protein kinase 2
CHEMBL2208
Ki 6.1 6.1 794.3 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.9 5.9 1258.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
Ki 5.8 5.8 1584.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.5 5.5 3162.3 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.4 5.4 3981.1 1
Aurora kinase B
CHEMBL2185
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.2 5.2 6309.6 1
Protein kinase C delta type
CHEMBL2996
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-activated protein kinase 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 4 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 1995.26 nM 5.7 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... -
Serine/threonine-protein kinase PLK3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 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