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Compound Detail

CHEMBL244488

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O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244488
Phase Preclinical
Structure Type MOL
InChI Key GQAZGSHVSAGDOJ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

452.2
MW (Da)
3.11
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.36
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 C15H12F3IN2O3
MW 452.17
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.15 10.15 0.1 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
 IC50 8.92 8.81 1.2 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.7 8.338 2.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.07 nM 10.15 Inhibition of MEK-stimulated ERK phosphorylation in PDGF-stimulated mouse C26 ce... 18952427
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 1.2 nM 8.92 Inhibition of MEK assessed as inhibition of ERK phosphorylation by Raf-MEK-ERK c... 17880056
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 2.0 nM 8.7 Inhibition of MEK in mouse colon 26 carcinoma cells assessed as inhibition of ER... 17880056
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 2.0 nM 8.7 Inhibition of MEK1 (unknown origin) 23145854
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition assay using MEK kinase. -
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 3.2 nM 8.49 Inhibition of human MEK-1 by Lanthascreen TR-FRET assay 34802837
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 12.3 nM 7.91 Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP b... 36924668
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 13.0 nM 7.89 Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphoryl... 26943489

Literature References

PubMed DOI Target Context # Activities
19019675 10.1016/j.bmcl.2008.10.108 Unchecked 4
17880056 10.1021/jm0704548 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 2
19019675 10.1016/j.bmcl.2008.10.108 Aurora kinase A 1
36924668 10.1016/j.ejmech.2023.115236 A-375 1
36924668 10.1016/j.ejmech.2023.115236 Dual specificity mitogen-activated protein kinase kinase 1 1
34802837 10.1016/j.ejmech.2021.113996 Dual specificity mitogen-activated protein kinase kinase 1 1
26943489 10.1021/acs.jmedchem.5b01655 Dual specificity mitogen-activated protein kinase kinase 1 1
26943489 10.1021/acs.jmedchem.5b01655 Unchecked 1
23145854 10.1021/jm3012068 Dual specificity mitogen-activated protein kinase kinase 1 1
18952427 10.1016/j.bmcl.2008.10.054 No relevant target 1
18952427 10.1016/j.bmcl.2008.10.054 Unchecked 1
19019675 10.1016/j.bmcl.2008.10.108 MAP kinase-activated protein kinase 2 1
19019675 10.1016/j.bmcl.2008.10.108 High affinity nerve growth factor receptor 1
19019675 10.1016/j.bmcl.2008.10.108 Ephrin type-A receptor 2 1
19019675 10.1016/j.bmcl.2008.10.108 Serine/threonine-protein kinase PAK 4 1
19019675 10.1016/j.bmcl.2008.10.108 Serine/threonine-protein kinase Sgk1 1
17880056 10.1021/jm0704548 ADMET 1
17880056 10.1021/jm0704548 No relevant target 1

Data from ChEMBL 36 via Core Engine