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Compound Detail

CHEMBL1997892

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Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1997892
Phase Preclinical
Structure Type MOL
InChI Key NIKNJFKATRPZSL-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.8
MW (Da)
5.20
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClF4N4O2
MW 440.78
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.01

Activity Summary

Ki 9 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 8.5 8.5 3.2 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Ki 8.0 8.0 10.0 1
NT-3 growth factor receptor
CHEMBL5608
 Ki 7.9 7.9 12.6 1
High affinity nerve growth factor receptor
CHEMBL2815
 Ki 7.2 7.2 63.1 1
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 7.0 7.0 100.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 8
CHEMBL5719
 Ki 6.8 6.8 158.5 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Ki 6.7 6.7 199.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 14 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor beta Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine