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Compound Detail

CHEMBL3982146

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C=C(C)c1cc(N2CCOCC2)nc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982146
Phase Preclinical
Structure Type MOL
InChI Key OJMHBRGTXHCAEY-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
5.59
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N4O2
MW 482.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.70

Activity Summary

IC50 15 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 10.05 9.6167 0.1 6
Unchecked
CHEMBL612545
 IC50 9.86 9.3683 0.1 6
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.38 8.9867 0.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.09 nM 10.05 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.1 nM 10.0 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 0.137 nM 9.86 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.376 nM 9.43 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.376 nM 9.43 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.376 nM 9.43 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.388 nM 9.41 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.388 nM 9.41 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.388 nM 9.41 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.4 nM 9.4 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 0.422 nM 9.38 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked 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 = 1.6 nM 8.8 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 1.648 nM 8.78 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 1.65 nM 8.78 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -

Data from ChEMBL 36 via Core Engine