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Compound Detail

CHEMBL3912148

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912148
Phase Preclinical
Structure Type MOL
InChI Key NOPNJPVZJCPTKV-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.16
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F3N3O2
MW 441.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.90

Activity Summary

IC50 16 meas. best 9.8
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.8 9.444 0.2 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.79 9.745 0.2 6
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.97 8.966 1.1 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 6.7 6.7 200.0 1
Calu-6
CHEMBL614535
 EC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.161 nM 9.79 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.161 nM 9.79 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 = 0.161 nM 9.79 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.161 nM 9.79 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 = 0.2 nM 9.7 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
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 = 1.08 nM 8.97 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 1.08 nM 8.97 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 1.08 nM 8.97 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 1.08 nM 8.97 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 1.1 nM 8.96 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 1.1 nM 8.96 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 1.1 nM 8.96 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase EC50 = 200.0 nM 6.7 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
Calu-6 EC50 = 700.0 nM 6.16 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