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Compound Detail

CHEMBL1808264

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CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808264
Phase Preclinical
Structure Type MOL
InChI Key KJUCPVIVNLPLEE-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

667.7
MW (Da)
6.58
ALogP
10
HBA
2
HBD
122.2
PSA (Ų)
0.18
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 C31H28F3N7O3S2
MW 667.74
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -2.02

Activity Summary

IC50 10 meas. best 8.42
EC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.42 8.42 3.8 3
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 8.0 8.0 10.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.0 8.0 10.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 8.0 8.0 10.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 8.0 8.0 10.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.0 8.0 10.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.0 8.0 10.0 1
Activin receptor type-2B
CHEMBL5466
 IC50 8.0 8.0 10.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 7.64 7.64 23.0 1
SK-MEL-28
CHEMBL614919
 EC50 7.33 7.33 47.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 3.8 nM 8.42 Inhibition of B-Raf V600E mutant 21733693
Serine/threonine-protein kinase B-raf IC50 = 3.8 nM 8.42 Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... 30108894
Serine/threonine-protein kinase B-raf IC50 = 3.802 nM 8.42 Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... 30108894
Receptor tyrosine-protein kinase erbB-4 IC50 = 10.0 nM 8.0 Inhibition of ErbB4 21733693
Tyrosine-protein kinase BTK IC50 = 10.0 nM 8.0 Inhibition of Btk 21733693
TGF-beta receptor type-1 IC50 = 10.0 nM 8.0 Inhibition of ALK5 21733693
Activin receptor type-2B IC50 = 10.0 nM 8.0 Inhibition of ACTR-2B 21733693
Tyrosine-protein kinase Lck IC50 = 10.0 nM 8.0 Inhibition of Lck 21733693
Tyrosine-protein kinase Lyn IC50 = 10.0 nM 8.0 Inhibition of Lyn 21733693
Nuclear receptor coactivator 1 IC50 = 10.0 nM 8.0 Inhibition of Src1 21733693
Serine/threonine-protein kinase B-raf EC50 = 23.0 nM 7.64 Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction ... 21733693
SK-MEL-28 EC50 = 47.0 nM 7.33 Antiproliferative activity against human SK-MEL-28 cells expressing B-Raf V600E ... 21733693

Literature References

PubMed DOI Target Context # Activities
21733693 10.1016/j.bmcl.2011.06.021 Unchecked 7
30108894 10.1039/C7MD00229G Serine/threonine-protein kinase B-raf 3
21733693 10.1016/j.bmcl.2011.06.021 Serine/threonine-protein kinase B-raf 2
21733693 10.1016/j.bmcl.2011.06.021 Receptor tyrosine-protein kinase erbB-4 1
21733693 10.1016/j.bmcl.2011.06.021 Tyrosine-protein kinase BTK 1
21733693 10.1016/j.bmcl.2011.06.021 TGF-beta receptor type-1 1
21733693 10.1016/j.bmcl.2011.06.021 Activin receptor type-2B 1
21733693 10.1016/j.bmcl.2011.06.021 Liver microsomes 1
21733693 10.1016/j.bmcl.2011.06.021 SK-MEL-28 1
21733693 10.1016/j.bmcl.2011.06.021 Tyrosine-protein kinase Lck 1
21733693 10.1016/j.bmcl.2011.06.021 Tyrosine-protein kinase Lyn 1
21733693 10.1016/j.bmcl.2011.06.021 Nuclear receptor coactivator 1 1
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine