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Compound Detail

CHEMBL194145

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CN(C)CCOc1ccc2c(c1)[nH]c1c3cc4ccccc4cc3c3c(c21)C(=O)N(C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194145
Phase Preclinical
Structure Type MOL
InChI Key RMCMNPCTNMIDKA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.79
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N3O3
MW 437.50
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.82 5.82 1500.0 1
DU-145
CHEMBL613508
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1500.0 nM 5.82 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184
DU-145 IC50 = 4500.0 nM 5.35 In vitro antiproliferative activity against human prostate cancer DU145 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