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Compound Detail

CHEMBL4082425

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Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCC3)ncn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082425
Phase Preclinical
Structure Type MOL
InChI Key AYQHOBZHSKGYBW-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

587.0
MW (Da)
5.89
ALogP
6
HBA
3
HBD
99.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30ClF3N6O2
MW 587.05
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.84

Activity Summary

IC50 10 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.71 7.495 19.5 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.66 7.66 21.9 1
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.33 7.33 46.9 1
MV4-11
CHEMBL613835
 IC50 5.84 5.84 1440.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.8 5.8 1580.0 1
Unchecked
CHEMBL612545
 IC50 5.63 5.63 2340.0 1
COLO 205
CHEMBL614561
 IC50 5.63 5.63 2350.0 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3280.0 1
A-375
CHEMBL613859
 IC50 5.43 5.43 3740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 19.5 nM 7.71 Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... 28242553
RAF proto-oncogene serine/threonine-protein kinase IC50 = 21.9 nM 7.66 Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
Serine/threonine-protein kinase A-Raf IC50 = 46.9 nM 7.33 Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 52.1 nM 7.28 Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ... 28242553
MV4-11 IC50 = 1440.0 nM 5.84 Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum... 28242553
SK-MEL-2 IC50 = 1580.0 nM 5.8 Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l... 28242553
COLO 205 IC50 = 2350.0 nM 5.63 Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu... 28242553
Unchecked IC50 = 2340.0 nM 5.63 Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi... 28242553
HepG2 IC50 = 3280.0 nM 5.48 Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi... 28242553
A-375 IC50 = 3740.0 nM 5.43 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