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Compound Detail

CHEMBL3662998

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COC[C@@H](NC(=O)Nc1ncc2c(-c3ccnc(F)c3)n[nH]c2c1F)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662998
Phase Preclinical
Structure Type MOL
InChI Key UVFZUSIEXMKHEG-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.81
ALogP
5
HBA
3
HBD
104.8
PSA (Ų)
0.41
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 C21H18F2N6O2
MW 424.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 9.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.56 9.56 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 = 0.2724 nM 9.56 IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec... -

Data from ChEMBL 36 via Core Engine