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Compound Detail

CHEMBL3092179

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

Basic Information

ChEMBL ID CHEMBL3092179
Phase Preclinical
Structure Type MOL
InChI Key RCDMARDJTWRNQN-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
2.94
ALogP
6
HBA
2
HBD
118.0
PSA (Ų)
0.55
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 C22H25N3O6S
MW 459.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.1 8.1 8.0 1
HCT-116
CHEMBL394
 IC50 7.66 7.66 22.0 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.54 7.54 29.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.11 7.11 78.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 8271.36 ng.hr.mL-1 Mus musculus
AUC 8271.36 ng.hr.mL-1 Mus musculus
CL 17000.0 mL.min-1.g-1 Homo sapiens
CL 17.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 8.0 nM 8.1 Inhibition of human HT-29 cell growth 24900832
HCT-116 IC50 = 22.0 nM 7.66 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24900605
HCT-116 IC50 = 22.0 nM 7.66 Inhibition of human HCT116 cell growth after 96 hrs by counting kit-8 analysis 24900832
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 29.0 nM 7.54 Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincub... 24900605
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 29.0 nM 7.54 Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) ass... 24900832
RAF proto-oncogene serine/threonine-protein kinase IC50 = 78.0 nM 7.11 Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 4... 24900605
RAF proto-oncogene serine/threonine-protein kinase IC50 = 78.0 nM 7.11 Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphory... 24900832

Literature References

PubMed DOI Target Context # Activities
24900605 10.1021/ml4002419 RAF proto-oncogene serine/threonine-protein kinase 1
24900605 10.1021/ml4002419 Dual specificity mitogen-activated protein kinase kinase 1 1
24900605 10.1021/ml4002419 HCT-116 1
24900605 10.1021/ml4002419 Mus musculus 1
24900605 10.1021/ml4002419 Liver microsome 1
24900605 10.1021/ml4002419 ADMET 1
24900832 10.1021/ml400379x HCT-116 1
24900832 10.1021/ml400379x RAF proto-oncogene serine/threonine-protein kinase 1
24900832 10.1021/ml400379x Dual specificity mitogen-activated protein kinase kinase 1 1
24900832 10.1021/ml400379x HT-29 1
24900832 10.1021/ml400379x ADMET 1
24900832 10.1021/ml400379x Liver microsome 1
24900832 10.1021/ml400379x No relevant target 1
24900832 10.1021/ml400379x Mus musculus 1

Data from ChEMBL 36 via Core Engine