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Compound Detail

CHEMBL191757

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C=CCn1c2ccccc2c2c3c(c4cc5ccccc5cc4c21)C(=O)N(C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191757
Phase Preclinical
Structure Type MOL
InChI Key CKKOIRGGQUBZRI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
5.51
ALogP
3
HBA
0
HBD
42.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18N2O2
MW 390.44
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.18

Activity Summary

IC50 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.47 4.47 34000.0 1
DU-145
CHEMBL613508
 IC50 4.22 4.22 59700.0 1
HT-29
CHEMBL384
 IC50 4.18 4.18 65700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 34000.0 nM 4.47 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184
DU-145 IC50 = 59700.0 nM 4.22 In vitro antiproliferative activity against human prostate cancer DU145 cells 15743184
HT-29 IC50 = 65700.0 nM 4.18 In vitro antiproliferative activity against human colon carcinoma HT-29 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