Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3577117

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNc1cc2nc(C)c(-c3cc(NC(=O)NC[C@@H](O)C(C)(C)C)c(F)cc3C)cc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577117
Phase Preclinical
Structure Type MOL
InChI Key YBTZROQGXQXJCA-OAQYLSRUSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.62
ALogP
5
HBA
4
HBD
99.2
PSA (Ų)
0.46
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 C24H30FN5O2
MW 439.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.14 8.14 7.2 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.11 7.7267 7.7 3
A-375
CHEMBL613859
 IC50 8.0 8.0 10.0 1
GTPase KRas
CHEMBL2189121
 IC50 6.8 6.8 160.0 1
HCT-116
CHEMBL394
 IC50 6.76 6.76 174.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.12 6.12 750.0 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
 IC50 4.82 4.82 15000.0 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 = 7.2 nM 8.14 Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured... 25965804
Serine/threonine-protein kinase B-raf IC50 = 7.7 nM 8.11 Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... 25965804
A-375 IC50 = 10.0 nM 8.0 Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... 25965804
Serine/threonine-protein kinase B-raf IC50 = 22.0 nM 7.66 Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ER... 25965804
Serine/threonine-protein kinase B-raf IC50 = 39.0 nM 7.41 Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured... 25965804
GTPase KRas IC50 = 160.0 nM 6.8 Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of E... 25965804
HCT-116 IC50 = 174.0 nM 6.76 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
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 15000.0 nM 4.82 Inhibition of MEK (unknown origin) 25965804

Literature References

PubMed DOI Target Context # Activities
25965804 10.1021/acs.jmedchem.5b00067 Mus musculus 8
25965804 10.1021/acs.jmedchem.5b00067 Serine/threonine-protein kinase B-raf 3
25965804 10.1021/acs.jmedchem.5b00067 HCT-116 2
25965804 10.1021/acs.jmedchem.5b00067 A-375 2
25965804 10.1021/acs.jmedchem.5b00067 Molecular identity unknown 2
25965804 10.1021/acs.jmedchem.5b00067 RAF proto-oncogene serine/threonine-protein kinase 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