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Compound Detail

CHEMBL155828

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Cc1nc2c(cc3c4c(cccc42)C(=O)N(CCN2CCCC2)C3=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155828
Phase Preclinical
Structure Type MOL
InChI Key UDKQASGSZDONFY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.72
ALogP
4
HBA
1
HBD
69.3
PSA (Ų)
0.74
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 C20H20N4O2
MW 348.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.51 5.51 3110.0 1
PC-3
CHEMBL390
 IC50 5.38 5.38 4220.0 1
HeLa
CHEMBL399
 IC50 5.21 5.21 6090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3110.0 nM 5.51 In vitro concentration required to reduce cell number to 50% in human colon carc... 12477366
PC-3 IC50 = 4220.0 nM 5.38 In vitro concentration required to reduce cell number to 50% in human postrate c... 12477366
HeLa IC50 = 6090.0 nM 5.21 In vitro concentration required to reduce cell number to 50% in human cervical c... 12477366

Literature References

PubMed DOI Target Context # Activities
12477366 10.1021/jm020950q HT-29 1
12477366 10.1021/jm020950q HeLa 1
12477366 10.1021/jm020950q PC-3 1

Data from ChEMBL 36 via Core Engine