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Compound Detail

CHEMBL3086065

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CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086065
Phase Preclinical
Structure Type MOL
InChI Key NRWASCVTZULAQF-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.9
MW (Da)
3.28
ALogP
6
HBA
2
HBD
118.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O6S
MW 479.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 9.0 9.0 1.0 1
HCT-116
CHEMBL394
 IC50 8.4 8.4 4.0 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.15 8.15 7.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.1 8.1 8.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 8158.98 ng.hr.mL-1 Mus musculus
CL 21.0 mL.min-1.g-1 Mus musculus
CL 23.0 mL.min-1.g-1 Homo sapiens
CL 23000.0 mL.min-1.g-1 Homo sapiens
F 5.0 % Macaca fascicularis
F 10.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1.0 nM 9.0 Growth inhibition of human HT-29 cells after 96 hrs by CCK-8 assay 24157370
HCT-116 IC50 = 4.0 nM 8.4 Growth inhibition of human HCT116 cells after 96 hrs by CCK-8 assay 24157370
HCT-116 IC50 = 4.0 nM 8.4 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24900605
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 7.0 nM 8.15 Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase... 24157370
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 7.0 nM 8.15 Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincub... 24900605
RAF proto-oncogene serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphor... 24157370
RAF proto-oncogene serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 4... 24900605

Literature References

PubMed DOI Target Context # Activities
24157370 10.1016/j.bmcl.2013.10.001 Liver microsome 4
24157370 10.1016/j.bmcl.2013.10.001 ADMET 3
24157370 10.1016/j.bmcl.2013.10.001 Mus musculus 2
24157370 10.1016/j.bmcl.2013.10.001 HCT-116 2
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase Yes 1
24900605 10.1021/ml4002419 HCT-116 1
24157370 10.1016/j.bmcl.2013.10.001 Vascular endothelial growth factor receptor 2 1
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase receptor UFO 1
24157370 10.1016/j.bmcl.2013.10.001 Macrophage-stimulating protein receptor 1
24157370 10.1016/j.bmcl.2013.10.001 Hepatocyte growth factor receptor 1
24157370 10.1016/j.bmcl.2013.10.001 Epithelial discoidin domain-containing receptor 1 1
24157370 10.1016/j.bmcl.2013.10.001 Insulin-like growth factor 1 receptor 1
24157370 10.1016/j.bmcl.2013.10.001 Insulin receptor 1
24157370 10.1016/j.bmcl.2013.10.001 Ephrin type-A receptor 2 1
24157370 10.1016/j.bmcl.2013.10.001 Focal adhesion kinase 1 1
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase Fyn 1
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase Lyn 1
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase Lck 1
24157370 10.1016/j.bmcl.2013.10.001 Protein-tyrosine kinase 6 1
24157370 10.1016/j.bmcl.2013.10.001 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine