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Compound Detail

CHEMBL2012908

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Cc1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2n(c1=O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012908
Phase Preclinical
Structure Type MOL
InChI Key VSZNNXCPOIBREY-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.3
MW (Da)
2.24
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.33
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 C18H19FIN3O4
MW 487.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

EC50 2 meas. best 9.0
IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 EC50 9.0 9.0 1.0 1
A-375
CHEMBL613859
 EC50 8.7 8.7 2.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.42 7.42 38.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.4 mL.min-1.kg-1 Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 0.6667 hr Rattus norvegicus
T1/2 1.65 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 EC50 = 1.0 nM 9.0 Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay 22406151
A-375 EC50 = 2.0 nM 8.7 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 22406151
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 38.0 nM 7.42 Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH a... 22406151

Literature References

PubMed DOI Target Context # Activities
22406151 10.1016/j.bmcl.2012.02.026 Rattus norvegicus 4
22406151 10.1016/j.bmcl.2012.02.026 Liver microsomes 2
22406151 10.1016/j.bmcl.2012.02.026 Dual specificity mitogen-activated protein kinase kinase 1 2
22406151 10.1016/j.bmcl.2012.02.026 RAF proto-oncogene serine/threonine-protein kinase 1
22406151 10.1016/j.bmcl.2012.02.026 ADMET 1
22406151 10.1016/j.bmcl.2012.02.026 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
22406151 10.1016/j.bmcl.2012.02.026 COLO 205 1
22406151 10.1016/j.bmcl.2012.02.026 A-375 1
22406151 10.1016/j.bmcl.2012.02.026 HL-60 1
22406151 10.1016/j.bmcl.2012.02.026 Tyrosine-protein kinase ABL1 1
22406151 10.1016/j.bmcl.2012.02.026 RAC-gamma serine/threonine-protein kinase 1
22406151 10.1016/j.bmcl.2012.02.026 Platelet-derived growth factor receptor beta 1
22406151 10.1016/j.bmcl.2012.02.026 Calcium/calmodulin-dependent protein kinase type 1D 1
22406151 10.1016/j.bmcl.2012.02.026 Cyclin-dependent kinase 2/cyclin A 1
22406151 10.1016/j.bmcl.2012.02.026 Hepatocyte growth factor receptor 1
22406151 10.1016/j.bmcl.2012.02.026 Proto-oncogene tyrosine-protein kinase Src 1
22406151 10.1016/j.bmcl.2012.02.026 Epidermal growth factor receptor 1
22406151 10.1016/j.bmcl.2012.02.026 Glycogen synthase kinase-3 beta 1
22406151 10.1016/j.bmcl.2012.02.026 Insulin receptor 1
22406151 10.1016/j.bmcl.2012.02.026 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine