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Compound Detail

CHEMBL1684066

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CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684066
Phase Preclinical
Structure Type MOL
InChI Key NGAGTHBIDDBJIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
2.14
ALogP
7
HBA
1
HBD
72.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FIN5O2
MW 483.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 6.13 6.13 740.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4833 hr Homo sapiens
T1/2 0.1333 hr Rattus norvegicus

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 = 740.0 nM 6.13 Inhibition of MEK1 by IMAP assay 21310613

Literature References

PubMed DOI Target Context # Activities
21310613 10.1016/j.bmcl.2011.01.071 Liver microsomes 2
21310613 10.1016/j.bmcl.2011.01.071 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine