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Compound Detail

CHEMBL3909119

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Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3909119
Phase Preclinical
Structure Type MOL
InChI Key CYQSREZKCOHNRE-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.86
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F3N4O3
MW 472.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.54

Activity Summary

IC50 15 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.8 9.76 0.2 5
Unchecked
CHEMBL612545
 IC50 9.8 9.478 0.2 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.05 9.044 0.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.16 nM 9.8 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.16 nM 9.8 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.16 nM 9.8 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.16 nM 9.8 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.16 nM 9.8 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 0.2 nM 9.7 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.2 nM 9.7 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.2 nM 9.7 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 0.9 nM 9.05 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.9 nM 9.05 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 0.9 nM 9.05 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 0.905 nM 9.04 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 0.91 nM 9.04 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.905 nM 9.04 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 0.905 nM 9.04 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -

Data from ChEMBL 36 via Core Engine