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Compound Detail

CHEMBL3577119

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CNc1ncc2cc(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)c(C)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577119
Phase Preclinical
Structure Type MOL
InChI Key MWMSJCLJVPGLKV-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.74
ALogP
5
HBA
3
HBD
91.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27FN6O
MW 410.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

IC50 8 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.55 8.55 2.8 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.12 7.61 7.6 3
A-375
CHEMBL613859
 IC50 7.58 7.58 26.0 1
GTPase KRas
CHEMBL2189121
 IC50 7.32 7.32 48.0 1
HCT-116
CHEMBL394
 IC50 6.55 6.55 280.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 2.8 nM 8.55 Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured... 25965804
Serine/threonine-protein kinase B-raf IC50 = 7.6 nM 8.12 Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... 25965804
Serine/threonine-protein kinase B-raf IC50 = 18.0 nM 7.75 Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured... 25965804
A-375 IC50 = 26.0 nM 7.58 Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... 25965804
GTPase KRas IC50 = 48.0 nM 7.32 Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of E... 25965804
Serine/threonine-protein kinase B-raf IC50 = 110.0 nM 6.96 Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ER... 25965804
HCT-116 IC50 = 280.0 nM 6.55 Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ... 25965804
Vascular endothelial growth factor receptor 2 IC50 = 750.0 nM 6.12 Inhibition of KDR (unknown origin) 25965804

Literature References

PubMed DOI Target Context # Activities
25965804 10.1021/acs.jmedchem.5b00067 Serine/threonine-protein kinase B-raf 3
25965804 10.1021/acs.jmedchem.5b00067 RAF proto-oncogene serine/threonine-protein kinase 1
25965804 10.1021/acs.jmedchem.5b00067 HCT-116 1
25965804 10.1021/acs.jmedchem.5b00067 A-375 1
25965804 10.1021/acs.jmedchem.5b00067 Vascular endothelial growth factor receptor 2 1
25965804 10.1021/acs.jmedchem.5b00067 GTPase KRas 1
25965804 10.1021/acs.jmedchem.5b00067 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1

Data from ChEMBL 36 via Core Engine