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Compound Detail

CHEMBL2087076

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O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087076
Phase Preclinical
Structure Type MOL
InChI Key YMRXJLXWVAGVBT-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
9
Publications
0
Known Names

Molecular Properties

456.2
MW (Da)
2.70
ALogP
5
HBA
4
HBD
99.3
PSA (Ų)
0.26
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 C16H14FIN4O3
MW 456.22
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.87

Activity Summary

EC50 4 meas. best 9.7
IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 EC50 9.7 9.55 0.2 2
A-375
CHEMBL613859
 EC50 8.7 8.7 2.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.89 7.89 13.0 1
HCT-116
CHEMBL394
 EC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 460.78 ng.hr.mL-1 Rattus norvegicus
AUC 483.59 ng.hr.mL-1 Rattus norvegicus
AUC 187.05 ng.hr.mL-1 Mus musculus
AUC 894.19 ng.hr.mL-1 Mus musculus
CL 36.0 mL.min-1.kg-1 Rattus norvegicus
CL 88.0 mL.min-1.kg-1 Mus musculus
CL 923.0 mL.min-1.kg-1 Rattus norvegicus
F 21.0 % Rattus norvegicus
F 94.0 % Mus musculus
T1/2 1.4 hr Rattus norvegicus
T1/2 0.6 hr Mus musculus
T1/2 2.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 1 EC50 = 0.2 nM 9.7 Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h... 22506516
Dual specificity mitogen-activated protein kinase kinase 1 EC50 = 0.4 nM 9.4 Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs... 22506516
A-375 EC50 = 2.0 nM 8.7 Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo... 22506516
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 13.0 nM 7.89 Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay 22506516
HCT-116 EC50 = 16.0 nM 7.8 Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiterG... 22506516

Literature References

PubMed DOI Target Context # Activities
22506516 10.1021/jm2017094 Rattus norvegicus 10
22506516 10.1021/jm2017094 Mus musculus 10
22506516 10.1021/jm2017094 Dual specificity mitogen-activated protein kinase kinase 1 3
22506516 10.1021/jm2017094 HCT-116 3
22506516 10.1021/jm2017094 MDCK 3
22506516 10.1021/jm2017094 A-375 2
22506516 10.1021/jm2017094 Plasma 2
22506516 10.1021/jm2017094 No relevant target 2
22506516 10.1021/jm2017094 Unchecked 2

Data from ChEMBL 36 via Core Engine