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Compound Detail

CHEMBL3902816

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

Basic Information

ChEMBL ID CHEMBL3902816
Phase Preclinical
Structure Type MOL
InChI Key HSMGIQDGRRTVOS-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
5.35
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.49
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 C26H27F3N4O3
MW 500.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.74

Activity Summary

IC50 16 meas. best 9.33
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.33 9.2517 0.5 6
Unchecked
CHEMBL612545
 IC50 9.33 8.974 0.5 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.62 8.512 2.4 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 6.52 6.52 300.0 1
Calu-6
CHEMBL614535
 EC50 5.54 5.54 2900.0 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 = 0.471 nM 9.33 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.471 nM 9.33 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.47 nM 9.33 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.471 nM 9.33 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.471 nM 9.33 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 = 0.6 nM 9.22 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
Unchecked IC50 = 0.7 nM 9.15 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.7 nM 9.15 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.7 nM 9.15 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 2.4 nM 8.62 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 2.4 nM 8.62 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 2.4 nM 8.62 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 3.64 nM 8.44 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 3.64 nM 8.44 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 3.64 nM 8.44 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 3.64 nM 8.44 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
RAF proto-oncogene serine/threonine-protein kinase EC50 = 300.0 nM 6.52 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
Calu-6 EC50 = 2900.0 nM 5.54 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 Calu-6 1
28557458 10.1021/acs.jmedchem.6b01862 No relevant target 1

Data from ChEMBL 36 via Core Engine