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Compound Detail

CHEMBL27683

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CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27683
Phase Preclinical
Structure Type MOL
InChI Key KHSMGYQVKLZDEX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

628.7
MW (Da)
5.63
ALogP
8
HBA
0
HBD
107.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H32N4O6
MW 628.69
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -0.21

Activity Summary

IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.15 6.15 710.0 1
HeLa
CHEMBL399
 IC50 5.59 5.59 2580.0 1
PC-3
CHEMBL390
 IC50 4.9 4.9 12580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 710.0 nM 6.15 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328
HeLa IC50 = 2580.0 nM 5.59 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
PC-3 IC50 = 12580.0 nM 4.9 In vitro cytotoxicity against human prostate carcinoma (PC-3) cell line 14998328

Literature References

PubMed DOI Target Context # Activities
14998328 10.1021/jm0308850 HT-29 1
14998328 10.1021/jm0308850 HeLa 1
14998328 10.1021/jm0308850 PC-3 1

Data from ChEMBL 36 via Core Engine