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Compound Detail

CHEMBL1986851

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Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986851
Phase Preclinical
Structure Type MOL
InChI Key ORRHVRJUSPCILV-UHFFFAOYSA-N
19
Targets
19
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.49
ALogP
7
HBA
4
HBD
118.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN6O2S
MW 502.58
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.90

Activity Summary

Ki 19 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 9.0 9.0 1.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 9.0 9.0 1.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 8.9 8.9 1.3 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 8.1 8.1 7.9 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Ki 7.6 7.6 25.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Blk
CHEMBL2250
 Ki 7.5 7.5 31.6 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 7.0 7.0 100.0 1
Aurora kinase A
CHEMBL4722
 Ki 7.0 7.0 100.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 6.6 6.6 251.2 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Fer
CHEMBL3982
 Ki 6.1 6.1 794.3 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 6.1 6.1 794.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 6.1 6.1 794.3 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase SYK
CHEMBL2599
 Ki 5.9 5.9 1258.9 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1.259 nM 8.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
3-phosphoinositide-dependent protein kinase 1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fer Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase SYK Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 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