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Compound Detail

CHEMBL3658844

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Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](CN(C)C)c4ccccc4)ncc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658844
Phase Preclinical
Structure Type MOL
InChI Key XSQMERQMENMOIR-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.75
ALogP
5
HBA
3
HBD
98.8
PSA (Ų)
0.45
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 C23H25N7O
MW 415.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.54 9.54 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 = 0.2904 nM 9.54 IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec... -

Data from ChEMBL 36 via Core Engine