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Compound Detail

CHEMBL3962812

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Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3962812
Phase Preclinical
Structure Type MOL
InChI Key FYNMINFUAIDIFL-UHFFFAOYSA-N
5
Targets
21
Activities
2
Assay Types
14
PK Parameters
17
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
5.12
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.46
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 C28H29F3N4O4
MW 542.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.36

Activity Summary

IC50 17 meas. best 9.92
EC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.92 9.61 0.1 6
Unchecked
CHEMBL612545
 IC50 9.92 9.44 0.1 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.4 9.14 0.4 6
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 7.7 7.35 20.0 2
BRAF/CRAF
CHEMBL4106189
 EC50 6.1 6.1 796.0 1
Calu-6
CHEMBL614535
 EC50 6.02 6.02 950.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 922.35 ng.hr.mL-1 Mus musculus
AUC 813.84 ng.hr.mL-1 Rattus norvegicus
AUC 542.56 ng.hr.mL-1 Canis lupus familiaris
CL 35.0 mL.min-1.kg-1 Mus musculus
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Canis lupus familiaris
CL 94.0 mL.min-1.g-1 Homo sapiens
Cmax 1000.0 nM Mus musculus
Cmax 800.0 nM Rattus norvegicus
Cmax 500.0 nM Canis lupus familiaris
F 68.0 % Mus musculus
F 24.0 % Rattus norvegicus
F 48.0 % Canis lupus familiaris
T1/2 6.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.119 nM 9.92 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.119 nM 9.92 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.12 nM 9.92 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.119 nM 9.92 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.119 nM 9.92 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 0.4 nM 9.4 Inhibition of full-length BRAF (unknown origin) 28557458
Unchecked IC50 = 0.483 nM 9.32 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 0.483 nM 9.32 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 0.48 nM 9.32 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.483 nM 9.32 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.5 nM 9.3 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 0.5 nM 9.3 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.5 nM 9.3 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.5 nM 9.3 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.8 nM 8.74 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 1.8 nM 8.74 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 1.8 nM 8.74 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
RAF proto-oncogene serine/threonine-protein kinase EC50 = 20.0 nM 7.7 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
RAF proto-oncogene serine/threonine-protein kinase EC50 = 100.0 nM 7.0 Inhibition of CRAF in human Calu6 cells assessed as decrease in ERK phosphorylat... 28557458
BRAF/CRAF EC50 = 796.0 nM 6.1 Stimulation of BRAF-CRAF dimerization in human HCT116 cells by luciferase comple... 28557458

Literature References

PubMed DOI Target Context # Activities
31059256 10.1021/acs.jmedchem.9b00161 ADMET 24
28557458 10.1021/acs.jmedchem.6b01862 Mus musculus 14
28557458 10.1021/acs.jmedchem.6b01862 Plasma 10
28557458 10.1021/acs.jmedchem.6b01862 RAF proto-oncogene serine/threonine-protein kinase 6
28557458 10.1021/acs.jmedchem.6b01862 Rattus norvegicus 5
28557458 10.1021/acs.jmedchem.6b01862 Canis familiaris 5
28557458 10.1021/acs.jmedchem.6b01862 Unchecked 5
28557458 10.1021/acs.jmedchem.6b01862 Calu-6 4
28557458 10.1021/acs.jmedchem.6b01862 Serine/threonine-protein kinase B-raf 3
28557458 10.1021/acs.jmedchem.6b01862 ADMET 2
28557458 10.1021/acs.jmedchem.6b01862 No relevant target 1
28557458 10.1021/acs.jmedchem.6b01862 Epithelial discoidin domain-containing receptor 1 1
28557458 10.1021/acs.jmedchem.6b01862 Discoidin domain-containing receptor 2 1
28557458 10.1021/acs.jmedchem.6b01862 Tyrosine-protein kinase FRK 1
28557458 10.1021/acs.jmedchem.6b01862 PC-3 1
28557458 10.1021/acs.jmedchem.6b01862 BRAF/CRAF 1
28557458 10.1021/acs.jmedchem.6b01862 Platelet-derived growth factor receptor alpha 1

Data from ChEMBL 36 via Core Engine