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Compound Detail

CHEMBL3945337

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cn(C)c(=O)c(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945337
Phase Preclinical
Structure Type MOL
InChI Key VUCDTBXJRRGGMN-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
1
PK Parameters
5
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 -1.80

Activity Summary

IC50 12 meas. best 9.57
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.57 9.5325 0.3 4
Unchecked
CHEMBL612545
 IC50 9.57 9.5333 0.3 6
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.4 9.4 0.4 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 6.7 6.7 200.0 1
Calu-6
CHEMBL614535
 EC50 5.39 5.39 4100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 110.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.27 nM 9.57 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.27 nM 9.57 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.27 nM 9.57 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Unchecked IC50 = 0.27 nM 9.57 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 0.27 nM 9.57 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 = 0.3 nM 9.52 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
Unchecked IC50 = 0.3 nM 9.52 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.3 nM 9.52 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.3 nM 9.52 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 0.4 nM 9.4 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.4 nM 9.4 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked 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 EC50 = 200.0 nM 6.7 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
Calu-6 EC50 = 4100.0 nM 5.39 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
28557458 10.1021/acs.jmedchem.6b01862 Liver 1

Data from ChEMBL 36 via Core Engine