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Compound Detail

CHEMBL3956654

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956654
Phase Preclinical
Structure Type MOL
InChI Key RZBDOVUMWNDQMO-UHFFFAOYSA-N
4
Targets
22
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.56
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.64
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 C23H21F3N4O2
MW 442.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.04

Activity Summary

IC50 19 meas. best 10.0
EC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 10.0 9.92 0.1 8
Unchecked
CHEMBL612545
 IC50 10.0 9.8188 0.1 8
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.52 9.4767 0.3 3
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 7.1 7.1 80.0 1
Calu-6
CHEMBL614535
 EC50 5.28 5.28 5200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 79.0 mL.min-1.g-1 Rattus norvegicus
CL 43.0 mL.min-1.g-1 Homo sapiens
CL 43.3 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 = 0.1 nM 10.0 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.1 nM 10.0 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 31059256
Unchecked IC50 = 0.1 nM 10.0 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.1 nM 10.0 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.1 nM 10.0 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 0.14 nM 9.85 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Unchecked IC50 = 0.144 nM 9.84 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 = 0.145 nM 9.84 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 = 0.144 nM 9.84 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.145 nM 9.84 In Vitro Enzyme Assay: Final assay conditions were 4 pM cRaf, 3 uM ATP, 10 nM bi... -
Unchecked IC50 = 0.144 nM 9.84 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 = 0.145 nM 9.84 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 0.144 nM 9.84 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 0.145 nM 9.84 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Unchecked IC50 = 0.15 nM 9.82 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked 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 = 0.408 nM 9.39 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 = 80.0 nM 7.1 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 28557458

Literature References

PubMed DOI Target Context # Activities
31059256 10.1021/acs.jmedchem.9b00161 ADMET 3
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 Liver 2
28557458 10.1021/acs.jmedchem.6b01862 Calu-6 1
28557458 10.1021/acs.jmedchem.6b01862 No relevant target 1
31059256 10.1021/acs.jmedchem.9b00161 No relevant target 1
31059256 10.1021/acs.jmedchem.9b00161 Calu-6 1
31059256 10.1021/acs.jmedchem.9b00161 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine