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Compound Detail

CHEMBL2012901

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C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012901
Phase Preclinical
Structure Type MOL
InChI Key YVFQFMIZTCIHDQ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
1.67
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.41
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 C19H18FN3O4
MW 371.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

EC50 2 meas. best 7.77
IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 EC50 7.77 7.77 17.0 1
A-375
CHEMBL613859
 EC50 7.47 7.47 34.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.44 7.44 36.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.6 mL.min-1.kg-1 Rattus norvegicus
F 51.0 % Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
T1/2 1.783 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 EC50 = 17.0 nM 7.77 Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay 22406151
A-375 EC50 = 34.0 nM 7.47 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 22406151
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 36.0 nM 7.44 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 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 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