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Compound Detail

CHEMBL1956073

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C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956073
Phase Preclinical
Structure Type MOL
InChI Key MEPDJWRMAAUPBM-VGUPLNMOSA-N
7
Targets
12
Activities
2
Assay Types
28
PK Parameters
12
Publications
0
Known Names

Molecular Properties

647.4
MW (Da)
3.57
ALogP
6
HBA
4
HBD
128.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27FIN3O6
MW 647.44
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 7.92
EC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.92 7.486 12.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.75 7.75 18.0 1
HT-29
CHEMBL384
 IC50 6.96 6.96 110.0 1
NCI-H460
CHEMBL396
 IC50 6.52 6.52 300.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.9 5.9 1250.0 1
Mus musculus
CHEMBL375
 EC50 5.87 5.67 1360.0 2
Cynomolgus monkey
CHEMBL613847
 EC50 5.85 5.85 1410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3970.0 ng.hr.mL-1 Mus musculus
AUC 4660.0 ng.hr.mL-1 Mus musculus
AUC 10000.0 ng.hr.mL-1 Mus musculus
AUC 3779.0 ng.hr.mL-1 Mus musculus
AUC 7306.0 ng.hr.mL-1 Mus musculus
AUC 18354.0 ng.hr.mL-1 Mus musculus
AUC 8800.0 ng.hr.mL-1 Mus musculus
AUC 23300.0 ng.hr.mL-1 Mus musculus
AUC 62900.0 ng.hr.mL-1 Mus musculus
AUC 122000.0 ng.hr.mL-1 Mus musculus
AUC 12700.0 ng.hr.mL-1 Mus musculus
AUC 18800.0 ng.hr.mL-1 Mus musculus
AUC 32700.0 ng.hr.mL-1 Mus musculus
AUC 66200.0 ng.hr.mL-1 Mus musculus
Cmax 1158.41 nM Mus musculus
Cmax 1807.12 nM Mus musculus
Cmax 5853.82 nM Mus musculus
Cmax 1407.08 nM Mus musculus
Cmax 2007.91 nM Mus musculus
Cmax 6286.3 nM Mus musculus
Cmax 4247.5 nM Mus musculus
Cmax 12479.92 nM Mus musculus
Cmax 26102.8 nM Mus musculus
Cmax 31972.07 nM Mus musculus
Cmax 6116.4 nM Mus musculus
Cmax 8093.41 nM Mus musculus
Cmax 14904.86 nM Mus musculus
Cmax 23940.44 nM 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 IC50 = 12.0 nM 7.92 Inhibition of MEK1 in human HT-29 cells assessed as inhibition of ERK phosphoryl... 20053779
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Growth inhibition of human LOX cells expressing B-Raf V600E mutant by MTT assay 20053779
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 22.0 nM 7.66 Inhibition of MEK1 in human LOX cells assessed as inhibition of ERK phosphorylat... 20053779
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 25.0 nM 7.6 Inhibition of MEK1 20053779
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 69.0 nM 7.16 Inhibition of MEK1 in human MIA PaCa-2 cells assessed as inhibition of ERK phosp... 20053779
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 82.0 nM 7.09 Inhibition of MEK1 in human H460 cells assessed as inhibition of ERK phosphoryla... 20053779
HT-29 IC50 = 110.0 nM 6.96 Growth inhibition of human HT-29 cells expressing B-Raf V600E mutant by MTT assa... 20053779
NCI-H460 IC50 = 300.0 nM 6.52 Growth inhibition of human H460 cells expressing K-Ras G12C mutant by MTT assay 20053779
MIA PaCa-2 IC50 = 1250.0 nM 5.9 Growth inhibition of human MIAPaCa2 cells expressing K-Ras Q61K mutant by MTT as... 20053779
Mus musculus EC50 = 1360.0 nM 5.87 Inhibition of MEK-mediated ERK phosphorylation in po dosed human LOX cells expre... 20053779
Cynomolgus monkey EC50 = 1410.0 nM 5.85 Inhibition of MEK in po dosed cynomolgus monkey peripheral blood mononuclear cel... 20053779
Mus musculus EC50 = 3350.0 nM 5.47 Inhibition of MEK-mediated ERK phosphorylation in po dosed human HT-29 cells exp... 20053779

Literature References

PubMed DOI Target Context # Activities
20053779 10.1158/1535-7163.mct-09-0601 Mus musculus 66
20053779 10.1158/1535-7163.mct-09-0601 Plasma 12
20053779 10.1158/1535-7163.mct-09-0601 ADMET 12
20053779 10.1158/1535-7163.mct-09-0601 NON-PROTEIN TARGET 9
20053779 10.1158/1535-7163.mct-09-0601 HT-29 9
20053779 10.1158/1535-7163.mct-09-0601 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 8
20053779 10.1158/1535-7163.mct-09-0601 NCI-H460 7
20053779 10.1158/1535-7163.mct-09-0601 MIA PaCa-2 7
20053779 10.1158/1535-7163.mct-09-0601 Dual specificity mitogen-activated protein kinase kinase 1 5
20053779 10.1158/1535-7163.mct-09-0601 Molecular identity unknown 1
20053779 10.1158/1535-7163.mct-09-0601 Unchecked 1
20053779 10.1158/1535-7163.mct-09-0601 Cynomolgus monkey 1

Data from ChEMBL 36 via Core Engine