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Compound Detail

CHEMBL4085294

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Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCC3CCN(C)CC3)ncn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085294
Phase Preclinical
Structure Type MOL
InChI Key LKMCVOPCAQBIKI-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

601.1
MW (Da)
6.13
ALogP
6
HBA
3
HBD
99.2
PSA (Ų)
0.29
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 C30H32ClF3N6O2
MW 601.07
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.61

Activity Summary

IC50 10 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.84 7.62 14.3 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.67 7.67 21.4 1
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.38 7.38 42.2 1
MV4-11
CHEMBL613835
 IC50 6.3 6.3 500.0 1
COLO 205
CHEMBL614561
 IC50 6.03 6.03 930.0 1
HepG2
CHEMBL395
 IC50 5.84 5.84 1450.0 1
Unchecked
CHEMBL612545
 IC50 5.83 5.83 1490.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.81 5.81 1540.0 1
A-375
CHEMBL613859
 IC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 14.3 nM 7.84 Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... 28242553
RAF proto-oncogene serine/threonine-protein kinase IC50 = 21.4 nM 7.67 Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
Serine/threonine-protein kinase B-raf IC50 = 39.8 nM 7.4 Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ... 28242553
Serine/threonine-protein kinase A-Raf IC50 = 42.2 nM 7.38 Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... 28242553
MV4-11 IC50 = 500.0 nM 6.3 Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum... 28242553
COLO 205 IC50 = 930.0 nM 6.03 Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu... 28242553
HepG2 IC50 = 1450.0 nM 5.84 Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi... 28242553
Unchecked IC50 = 1490.0 nM 5.83 Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi... 28242553
SK-MEL-2 IC50 = 1540.0 nM 5.81 Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l... 28242553
A-375 IC50 = 2270.0 nM 5.64 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 SK-MEL-2 3
28242553 10.1016/j.ejmech.2017.02.041 COLO 205 3
28242553 10.1016/j.ejmech.2017.02.041 Serine/threonine-protein kinase B-raf 3
28242553 10.1016/j.ejmech.2017.02.041 K562 2
28242553 10.1016/j.ejmech.2017.02.041 NCI-H460 2
28242553 10.1016/j.ejmech.2017.02.041 NCI-H322M 2
28242553 10.1016/j.ejmech.2017.02.041 NCI-H23 2
28242553 10.1016/j.ejmech.2017.02.041 NCI-H226 2
28242553 10.1016/j.ejmech.2017.02.041 HOP-92 2
28242553 10.1016/j.ejmech.2017.02.041 HOP-62 2
28242553 10.1016/j.ejmech.2017.02.041 EKVX 2
28242553 10.1016/j.ejmech.2017.02.041 A549 2
28242553 10.1016/j.ejmech.2017.02.041 RPMI-8226 2
28242553 10.1016/j.ejmech.2017.02.041 MOLT-4 2
28242553 10.1016/j.ejmech.2017.02.041 CCRF-CEM 2
28242553 10.1016/j.ejmech.2017.02.041 NCI-H522 2
28242553 10.1016/j.ejmech.2017.02.041 HCC 2998 2
28242553 10.1016/j.ejmech.2017.02.041 HCT-116 2
28242553 10.1016/j.ejmech.2017.02.041 HT-29 2
28242553 10.1016/j.ejmech.2017.02.041 HCT-15 2

Data from ChEMBL 36 via Core Engine