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Compound Detail

CHEMBL3936445

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936445
Phase Preclinical
Structure Type MOL
InChI Key IINLTCRAWJXNKT-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
4.47
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.61
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 C25H24F3N3O3
MW 471.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.61

Activity Summary

IC50 16 meas. best 9.58
EC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.58 9.49 0.3 6
Unchecked
CHEMBL612545
 IC50 9.58 9.176 0.3 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.69 8.67 2.0 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 7.12 7.12 76.0 1
Calu-6
CHEMBL614535
 EC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 206.51 ng.hr.mL-1 Rattus norvegicus
CL 46.0 mL.min-1.g-1 Rattus norvegicus
CL 51.0 mL.min-1.g-1 Homo sapiens
CL 53.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 150.0 nM Rattus norvegicus
F 22.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.265 nM 9.58 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.265 nM 9.58 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 = 0.265 nM 9.58 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.265 nM 9.58 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 0.27 nM 9.57 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 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 ... -
Serine/threonine-protein kinase B-raf IC50 = 2.035 nM 8.69 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Serine/threonine-protein kinase B-raf IC50 = 2.03 nM 8.69 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 2.03 nM 8.69 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 2.03 nM 8.69 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 2.3 nM 8.64 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 2.3 nM 8.64 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Serine/threonine-protein kinase B-raf IC50 = 2.3 nM 8.64 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase EC50 = 76.0 nM 7.12 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458
Calu-6 EC50 = 500.0 nM 6.3 Antiproliferative activity against human Calu6 cells harboring KRAS Q61K mutant ... 28557458

Literature References

PubMed DOI Target Context # Activities
28557458 10.1021/acs.jmedchem.6b01862 Unchecked 5
28557458 10.1021/acs.jmedchem.6b01862 Rattus norvegicus 4
28557458 10.1021/acs.jmedchem.6b01862 RAF proto-oncogene serine/threonine-protein kinase 3
28557458 10.1021/acs.jmedchem.6b01862 ADMET 2
28557458 10.1021/acs.jmedchem.6b01862 Liver 2
28557458 10.1021/acs.jmedchem.6b01862 Serine/threonine-protein kinase B-raf 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 Platelet-derived growth factor receptor alpha 1

Data from ChEMBL 36 via Core Engine