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Compound Detail

CHEMBL194662

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CN1C(=O)c2c(c3c4ccccc4n(CCN4CCOCC4)c3c3cc4ccccc4cc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194662
Phase Preclinical
Structure Type MOL
InChI Key QEEPWUZHNZGFLM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.66
ALogP
5
HBA
0
HBD
54.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O3
MW 463.54
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2400.0 nM 5.62 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184

Literature References

PubMed DOI Target Context # Activities
15743184 10.1021/jm049213f L1210 1
15743184 10.1021/jm049213f DU-145 1
15743184 10.1021/jm049213f HT-29 1

Data from ChEMBL 36 via Core Engine