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Compound Detail

CHEMBL3577116

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CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577116
Phase Preclinical
Structure Type MOL
InChI Key RWHKUOWZHDGYHC-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.13
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32FN5O2
MW 453.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.47

Activity Summary

IC50 9 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.38 7.9133 4.2 3
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.28 8.28 5.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.6 7.6 25.0 1
A-375
CHEMBL613859
 IC50 7.47 7.47 34.0 1
GTPase KRas
CHEMBL2189121
 IC50 6.92 6.92 120.0 1
HCT-116
CHEMBL394
 IC50 6.89 6.89 130.0 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 4.2 nM 8.38 Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... 25965804
RAF proto-oncogene serine/threonine-protein kinase IC50 = 5.2 nM 8.28 Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured... 25965804
Serine/threonine-protein kinase B-raf IC50 = 11.0 nM 7.96 Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured... 25965804
Vascular endothelial growth factor receptor 2 IC50 = 25.0 nM 7.6 Inhibition of KDR (unknown origin) 25965804
A-375 IC50 = 34.0 nM 7.47 Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... 25965804
Serine/threonine-protein kinase B-raf IC50 = 40.0 nM 7.4 Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ER... 25965804
GTPase KRas IC50 = 120.0 nM 6.92 Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of E... 25965804
HCT-116 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ... 25965804
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 2500.0 nM 5.6 Inhibition of MEK (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 GTPase KRas 1
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 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1

Data from ChEMBL 36 via Core Engine