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Compound Detail

CHEMBL4108345

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CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4108345
Phase Preclinical
Structure Type MOL
InChI Key RKUQEKVAKZGSGS-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.94
ALogP
7
HBA
3
HBD
110.4
PSA (Ų)
0.44
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 C25H27FN4O3S
MW 482.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 11.0 11.0 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 = 0.01 nM 11.0 ERK2 (20 pM) Kinase Assay: Compound potency against activated ERK2 was determine... -

Data from ChEMBL 36 via Core Engine