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Compound Detail

CHEMBL1169814

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CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1169814
Phase Preclinical
Structure Type MOL
InChI Key WRHOGNMBUWCIAC-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

461.2
MW (Da)
2.37
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.26
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 C16H17FIN3O4
MW 461.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

EC50 4 meas. best 7.92
IC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 EC50 7.92 7.92 12.0 2
A-375
CHEMBL613859
 EC50 7.85 7.85 14.0 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.75 7.75 18.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 52.0 mL.min-1.kg-1 Rattus norvegicus
CL 52.0 mL.min-1.kg-1 Rattus norvegicus
F 46.0 % Rattus norvegicus
F 46.0 % Rattus norvegicus
MRT 0.93 hr Rattus norvegicus
MRT 6.4 hr Rattus norvegicus
T1/2 0.6 hr Homo sapiens
T1/2 0.2333 hr Rattus norvegicus
T1/2 0.2333 hr Rattus norvegicus
T1/2 0.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 EC50 = 12.0 nM 7.92 Cytotoxicity against human COLO205 cells expressing b-Raf V600E mutant after 72 ... 20621728
COLO 205 EC50 = 12.0 nM 7.92 Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay 22406151
A-375 EC50 = 14.0 nM 7.85 Cytotoxicity against human A375 cells expressing b-Raf V600E mutant after 72 hrs... 20621728
A-375 EC50 = 14.0 nM 7.85 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 22406151
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 18.0 nM 7.75 Inhibition of MEK1 by cascade assay method 20621728
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 18.0 nM 7.75 Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH a... 22406151

Literature References

PubMed DOI Target Context # Activities
20621728 10.1016/j.bmcl.2010.05.058 Rattus norvegicus 5
22406151 10.1016/j.bmcl.2012.02.026 Rattus norvegicus 4
20621728 10.1016/j.bmcl.2010.05.058 Liver microsomes 2
22406151 10.1016/j.bmcl.2012.02.026 Liver microsomes 2
20621728 10.1016/j.bmcl.2010.05.058 Dual specificity mitogen-activated protein kinase kinase 1 1
20621728 10.1016/j.bmcl.2010.05.058 COLO 205 1
20621728 10.1016/j.bmcl.2010.05.058 A-375 1
22406151 10.1016/j.bmcl.2012.02.026 A-375 1
22406151 10.1016/j.bmcl.2012.02.026 COLO 205 1
22406151 10.1016/j.bmcl.2012.02.026 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine