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Compound Detail

CHEMBL3658847

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COc1cccc(F)c1CNC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658847
Phase Preclinical
Structure Type MOL
InChI Key FPBQVWRUEOQHTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
3.80
ALogP
5
HBA
3
HBD
104.8
PSA (Ų)
0.47
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 C21H19FN6O2
MW 406.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.51 9.51 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 0.3067 nM 9.51 IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec... -

Data from ChEMBL 36 via Core Engine