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Compound Detail

CHEMBL3978705

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COc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978705
Phase Preclinical
Structure Type MOL
InChI Key BSUIIPUXGLKINZ-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
4.57
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
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 -1.71

Activity Summary

IC50 18 meas. best 9.51
EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.51 9.4071 0.3 7
Unchecked
CHEMBL612545
 IC50 9.51 9.08 0.3 6
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.78 8.756 1.7 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 6.6 6.6 250.0 1
Calu-6
CHEMBL614535
 EC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.31 nM 9.51 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.31 nM 9.51 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.31 nM 9.51 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.31 nM 9.51 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.31 nM 9.51 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 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
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 = 0.76 nM 9.12 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.667 nM 8.78 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 1.67 nM 8.78 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 1.67 nM 8.78 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 1.67 nM 8.78 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.9 nM 8.72 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 1.9 nM 8.72 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Unchecked IC50 = 1.9 nM 8.72 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 2.75 nM 8.56 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 = 250.0 nM 6.6 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
Calu-6 EC50 = 1600.0 nM 5.8 Antiproliferative activity against human Calu6 cells harboring KRAS Q61K mutant ... 28557458

Literature References

PubMed DOI Target Context # Activities
28557458 10.1021/acs.jmedchem.6b01862 RAF proto-oncogene serine/threonine-protein kinase 2
28557458 10.1021/acs.jmedchem.6b01862 ADMET 2
28557458 10.1021/acs.jmedchem.6b01862 Calu-6 1
28557458 10.1021/acs.jmedchem.6b01862 No relevant target 1

Data from ChEMBL 36 via Core Engine