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Compound Detail

CHEMBL4106814

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Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(CF)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106814
Phase Preclinical
Structure Type MOL
InChI Key TZISAWFKPBMJFJ-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
3.69
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F2N4O3
MW 468.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 10.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 10.71 10.71 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 0.0197 nM 10.71 ERK2 (20 pM) Kinase Assay: Compound potency against activated ERK2 was determine... -

Data from ChEMBL 36 via Core Engine