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Compound Detail

CHEMBL3092195

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CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092195
Phase Preclinical
Structure Type MOL
InChI Key XONVFTCAGXZIPY-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.29
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN4O5S
MW 470.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

IC50 12 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.77 7.77 17.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.64 7.64 23.0 2
C32
CHEMBL1075401
 IC50 7.24 7.24 57.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.01 7.01 97.0 2
A-375
CHEMBL613859
 IC50 5.72 5.72 1900.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.96 4.77 11000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.72 4.72 19000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 199954.0 ng.hr.mL-1 Mus musculus
AUC 199954.0 ng.hr.mL-1 Mus musculus
CL 7000.0 mL.min-1.g-1 Homo sapiens
CL 6.7 mL.min-1.g-1 Homo sapiens
CL 6.8 mL.min-1.kg-1 Mus musculus
CL 6.6 mL.min-1.kg-1 Rattus norvegicus
CL 0.9 mL.min-1.kg-1 Macaca fascicularis
F 75.0 % Mus musculus
F 84.0 % Rattus norvegicus
F 59.0 % Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 17.0 nM 7.77 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24900605
HCT-116 IC50 = 17.0 nM 7.77 Inhibition of human HCT116 cell growth after 96 hrs by counting kit-8 analysis 24900832
RAF proto-oncogene serine/threonine-protein kinase IC50 = 23.0 nM 7.64 Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 4... 24900605
RAF proto-oncogene serine/threonine-protein kinase IC50 = 23.0 nM 7.64 Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphory... 24900832
C32 IC50 = 57.0 nM 7.24 Growth inhibition of human C32 cells harboring R-Raf V600E mutant 24900832
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 97.0 nM 7.01 Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincub... 24900605
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 97.0 nM 7.01 Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) ass... 24900832
A-375 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human A-375 cells incubated for 4 days by MTT... 36655129
Cytochrome P450 3A4 IC50 = 11000.0 nM 4.96 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate meas... 24900832
Cytochrome P450 2C9 IC50 = 19000.0 nM 4.72 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate mea... 24900832
Cytochrome P450 2C9 IC50 = 19000.0 nM 4.72 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate mea... 24900832
Cytochrome P450 3A4 IC50 = 26000.0 nM 4.58 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate meas... 24900832

Literature References

PubMed DOI Target Context # Activities
24900832 10.1021/ml400379x Mus musculus 5
24900832 10.1021/ml400379x C32 3
24900832 10.1021/ml400379x Cynomolgus monkey 2
24900605 10.1021/ml4002419 ADMET 2
24900832 10.1021/ml400379x Rattus norvegicus 2
24900832 10.1021/ml400379x Cytochrome P450 3A4 2
24900832 10.1021/ml400379x Cytochrome P450 2C9 2
24900832 10.1021/ml400379x ADMET 2
36655129 10.1021/acsmedchemlett.2c00446 A-375 1
24900605 10.1021/ml4002419 Mus musculus 1
24900832 10.1021/ml400379x No relevant target 1
24900832 10.1021/ml400379x Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900832 10.1021/ml400379x Liver microsome 1
24900832 10.1021/ml400379x Dual specificity mitogen-activated protein kinase kinase 1 1
24900832 10.1021/ml400379x RAF proto-oncogene serine/threonine-protein kinase 1
24900832 10.1021/ml400379x HCT-116 1
24900605 10.1021/ml4002419 Liver microsome 1
24900605 10.1021/ml4002419 HCT-116 1
24900605 10.1021/ml4002419 RAF proto-oncogene serine/threonine-protein kinase 1
24900605 10.1021/ml4002419 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine