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Compound Detail

CHEMBL4066939

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CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066939
Phase Preclinical
Structure Type MOL
InChI Key QXZUOAMZKBWIEJ-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
5.24
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33F3N6O3
MW 582.63
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.30

Activity Summary

IC50 10 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.07 8.07 8.5 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.85 7.735 14.2 2
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.36 7.36 43.4 1
MV4-11
CHEMBL613835
 IC50 5.95 5.95 1130.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1420.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.83 5.83 1490.0 1
COLO 205
CHEMBL614561
 IC50 5.79 5.79 1620.0 1
HepG2
CHEMBL395
 IC50 5.78 5.78 1670.0 1
A-375
CHEMBL613859
 IC50 5.57 5.57 2680.0 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 = 8.5 nM 8.07 Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 14.2 nM 7.85 Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 24.1 nM 7.62 Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... 28242553
Serine/threonine-protein kinase A-Raf IC50 = 43.4 nM 7.36 Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
MV4-11 IC50 = 1130.0 nM 5.95 Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum... 28242553
Unchecked IC50 = 1420.0 nM 5.85 Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi... 28242553
SK-MEL-2 IC50 = 1490.0 nM 5.83 Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l... 28242553
COLO 205 IC50 = 1620.0 nM 5.79 Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu... 28242553
HepG2 IC50 = 1670.0 nM 5.78 Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi... 28242553
A-375 IC50 = 2680.0 nM 5.57 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