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Compound Detail

CHEMBL3947016

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC3(COC3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947016
Phase Preclinical
Structure Type MOL
InChI Key NHIDIWOUTDGPHN-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
4.40
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.52
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 C28H28F3N5O3
MW 539.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.65

Activity Summary

IC50 15 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.4 9.388 0.4 5
Unchecked
CHEMBL612545
 IC50 9.4 9.186 0.4 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.89 8.884 1.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4 nM 9.4 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
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... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.4 nM 9.4 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 = 0.421 nM 9.38 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.421 nM 9.38 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.42 nM 9.38 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.421 nM 9.38 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.421 nM 9.38 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.3 nM 8.89 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 1.3 nM 8.89 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 1.3 nM 8.89 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.306 nM 8.88 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 1.31 nM 8.88 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 1.31 nM 8.88 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 1.31 nM 8.88 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -

Data from ChEMBL 36 via Core Engine