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

CHEMBL4207519

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
O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](O4)[C@@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207519
Phase Preclinical
Structure Type MOL
InChI Key NGFFVZQXSRKHBM-YPAWHYETSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
5.30
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17F3N4O3
MW 478.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.33

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.92 8.92 1.2 2
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 8.25 8.25 5.6 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.17 7.734 6.7 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.15 8.15 7.0 1
A-375
CHEMBL613859
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.2 nM 8.92 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -
Unchecked IC50 = 1.2 nM 8.92 Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... -
Serine/threonine-protein kinase A-Raf IC50 = 5.6 nM 8.25 Inhibition of ARAF (unknown origin) 29461827
Serine/threonine-protein kinase B-raf IC50 = 6.7 nM 8.17 Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... -
Serine/threonine-protein kinase B-raf IC50 = 6.7 nM 8.17 Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 7.0 nM 8.15 Inhibition of CRAF (unknown origin) 29461827
Serine/threonine-protein kinase B-raf IC50 = 23.0 nM 7.64 Inhibition of BRAF V600E mutant (unknown origin) using MEK1 as substrate preincu... 29461827
Serine/threonine-protein kinase B-raf IC50 = 32.0 nM 7.5 Inhibition of wild type BRAF (unknown origin) using MEK1 as substrate preincubat... 29461827
Serine/threonine-protein kinase B-raf IC50 = 64.0 nM 7.19 Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK... 29461827
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells harboring BRAF V600E mutant after 72 hrs b... 29461827

Literature References

PubMed DOI Target Context # Activities
29461827 10.1021/acs.jmedchem.7b01306 Serine/threonine-protein kinase B-raf 3
29461827 10.1021/acs.jmedchem.7b01306 Serine/threonine-protein kinase A-Raf 1
29461827 10.1021/acs.jmedchem.7b01306 RAF proto-oncogene serine/threonine-protein kinase 1
29461827 10.1021/acs.jmedchem.7b01306 A-375 1

Data from ChEMBL 36 via Core Engine