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Compound Detail

CHEMBL2012904

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O=C(NOC[C@@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012904
Phase Preclinical
Structure Type MOL
InChI Key RTFKPEGPVPIODZ-JTQLQIEISA-N
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.3
MW (Da)
1.44
ALogP
7
HBA
4
HBD
112.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F2IN3O5
MW 521.26
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

EC50 2 meas. best 7.36
IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 EC50 7.36 7.36 44.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.03 7.03 94.0 1
A-375
CHEMBL613859
 EC50 6.86 6.86 139.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.333 hr Rattus norvegicus
T1/2 3.333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 EC50 = 44.0 nM 7.36 Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay 22406151
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 94.0 nM 7.03 Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH a... 22406151
A-375 EC50 = 139.0 nM 6.86 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 22406151

Literature References

PubMed DOI Target Context # Activities
22406151 10.1016/j.bmcl.2012.02.026 Liver microsomes 2
22406151 10.1016/j.bmcl.2012.02.026 Calcium/calmodulin-dependent protein kinase type 1D 1
22406151 10.1016/j.bmcl.2012.02.026 ADMET 1
22406151 10.1016/j.bmcl.2012.02.026 Serine/threonine-protein kinase PLK3 1
22406151 10.1016/j.bmcl.2012.02.026 Protein kinase C alpha type 1
22406151 10.1016/j.bmcl.2012.02.026 Dual specificity mitogen-activated protein kinase kinase 1 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 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 RAF proto-oncogene serine/threonine-protein kinase 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 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
22406151 10.1016/j.bmcl.2012.02.026 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine