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Compound Detail

CHEMBL4062317

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Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062317
Phase Preclinical
Structure Type MOL
InChI Key XLSXRBXIDDFQIY-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
3.26
ALogP
7
HBA
1
HBD
89.3
PSA (Ų)
0.63
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 C23H22F3N5O3
MW 473.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 7 meas. best 9.0
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 9.0 8.9 1.0 3
Unchecked
CHEMBL612545
 IC50 8.85 8.56 1.4 2
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.27 8.27 5.4 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 EC50 5.4 5.4 3960.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.7 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 = 1.0 nM 9.0 Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mut... 28557458
Unchecked IC50 = 1.4 nM 8.85 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1.4 nM 8.85 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1.4 nM 8.85 In Vitro Activity Assay: C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 ... -
Serine/threonine-protein kinase B-raf IC50 = 5.4 nM 8.27 Raf Activity Assay: Raf and biotinylated Mek, kinase dead, were combined at 2x f... -
Serine/threonine-protein kinase B-raf IC50 = 5.4 nM 8.27 In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2... -
Unchecked IC50 = 5.4 nM 8.27 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 = 3960.0 nM 5.4 Inhibition CRAF in human Calu6 cells assessed as decrease in MEK phosphorylation... 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