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Compound Detail

CHEMBL558976

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CN(C)Cc1cc(/C=C/C(=O)c2ccccc2)cc(CN(C)C)c1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558976
Phase Preclinical
Structure Type MOL
InChI Key NLVWHIRRJNGXCU-ASTDGNLGSA-N
Parent Compound CHEMBL1196993
Active Moiety CHEMBL1196993
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.41
ALogP
4
HBA
1
HBD
43.8
PSA (Ų)
0.62
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 C21H27ClN2O2
MW 374.91
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 4.66 4.335 22100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 22100.0 nM 4.66 Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells 9544201
Homo sapiens IC50 = 98000.0 nM 4.01 Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel... 9544201

Literature References

PubMed DOI Target Context # Activities
9544201 10.1021/jm970432t Homo sapiens 2
9544201 10.1021/jm970432t P388 1
9544201 10.1021/jm970432t L1210 1

Data from ChEMBL 36 via Core Engine