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Compound Detail

CHEMBL3577121

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CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577121
Phase Preclinical
Structure Type MOL
InChI Key KKEKAJKLZLESSB-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.65
ALogP
4
HBA
3
HBD
78.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN5O
MW 423.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 9 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.25 8.25 5.6 1
A-375
CHEMBL613859
 IC50 7.96 7.96 11.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.75 7.5433 18.0 3
GTPase KRas
CHEMBL2189121
 IC50 6.92 6.92 120.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.77 6.77 170.0 1
HCT-116
CHEMBL394
 IC50 6.5 6.5 320.0 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
 IC50 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.36 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 5.6 nM 8.25 Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured... 25965804
A-375 IC50 = 11.0 nM 7.96 Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... 25965804
Serine/threonine-protein kinase B-raf IC50 = 18.0 nM 7.75 Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... 25965804
Serine/threonine-protein kinase B-raf IC50 = 28.0 nM 7.55 Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured... 25965804
Serine/threonine-protein kinase B-raf IC50 = 47.0 nM 7.33 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
Vascular endothelial growth factor receptor 2 IC50 = 170.0 nM 6.77 Inhibition of KDR (unknown origin) 25965804
HCT-116 IC50 = 320.0 nM 6.5 Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ... 25965804
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 5900.0 nM 5.23 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 Rattus norvegicus 2
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