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Compound Detail

CHEMBL2004419

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CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2004419
Phase Preclinical
Structure Type MOL
InChI Key AKWVKIGCMCHYJT-UHFFFAOYSA-N
19
Targets
19
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.60
ALogP
6
HBA
1
HBD
61.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F2N5S
MW 423.49
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

Ki 19 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 7.3 7.3 50.1 1
Epidermal growth factor receptor
CHEMBL203
 Ki 7.2 7.2 63.1 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Ki 6.3 6.3 501.2 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 6.1 6.1 794.3 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 5.6 5.6 2511.9 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 Ki 5.5 5.5 3162.3 1
Casein kinase I isoform alpha
CHEMBL2793
 Ki 5.3 5.3 5011.9 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 Ki 5.2 5.2 6309.6 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
 Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 5.2 5.2 6309.6 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 5.2 5.2 6309.6 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.2 5.2 6309.6 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 9 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Epidermal growth factor receptor Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit gamma Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit beta Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 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