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

CHEMBL4104590

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
CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCCCN5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104590
Phase Preclinical
Structure Type MOL
InChI Key IDIZGFUDIPHVLQ-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

612.6
MW (Da)
4.87
ALogP
8
HBA
3
HBD
117.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35F3N6O4
MW 612.65
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.70

Activity Summary

IC50 10 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.84 7.84 14.4 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.67 7.625 21.2 2
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.39 7.39 40.7 1
MV4-11
CHEMBL613835
 IC50 6.09 6.09 820.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 940.0 1
HepG2
CHEMBL395
 IC50 5.74 5.74 1810.0 1
COLO 205
CHEMBL614561
 IC50 5.57 5.57 2700.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.53 5.53 2970.0 1
A-375
CHEMBL613859
 IC50 5.33 5.33 4730.0 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 = 14.4 nM 7.84 Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 21.2 nM 7.67 Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 26.5 nM 7.58 Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... 28242553
Serine/threonine-protein kinase A-Raf IC50 = 40.7 nM 7.39 Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
MV4-11 IC50 = 820.0 nM 6.09 Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum... 28242553
Unchecked IC50 = 940.0 nM 6.03 Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi... 28242553
HepG2 IC50 = 1810.0 nM 5.74 Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi... 28242553
COLO 205 IC50 = 2700.0 nM 5.57 Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu... 28242553
SK-MEL-2 IC50 = 2970.0 nM 5.53 Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l... 28242553
A-375 IC50 = 4730.0 nM 5.33 Antiproliferative activity human A375 cells after 72 hrs by cell titer-glo lumin... 28242553

Literature References

PubMed DOI Target Context # Activities
28242553 10.1016/j.ejmech.2017.02.041 Serine/threonine-protein kinase B-raf 3
28242553 10.1016/j.ejmech.2017.02.041 Serine/threonine-protein kinase A-Raf 1
28242553 10.1016/j.ejmech.2017.02.041 RAF proto-oncogene serine/threonine-protein kinase 1
28242553 10.1016/j.ejmech.2017.02.041 A-375 1
28242553 10.1016/j.ejmech.2017.02.041 SK-MEL-2 1
28242553 10.1016/j.ejmech.2017.02.041 COLO 205 1
28242553 10.1016/j.ejmech.2017.02.041 MV4-11 1
28242553 10.1016/j.ejmech.2017.02.041 HepG2 1
28242553 10.1016/j.ejmech.2017.02.041 Unchecked 1

Data from ChEMBL 36 via Core Engine