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Compound Detail

CHEMBL4526437

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CC(C)Cn1cc(NC(=O)NCCN2CCN(C)CC2)c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526437
Phase Preclinical
Structure Type MOL
InChI Key RRNDRUUJEOEIOV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
2.03
ALogP
5
HBA
2
HBD
69.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O2
MW 385.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 IC50 5.61 5.61 2450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine hydroxymethyltransferase, mitochondrial IC50 = 2450.0 nM 5.61 Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli B... -

Data from ChEMBL 36 via Core Engine