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Compound Detail

CHEMBL24824

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CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24824
Phase Preclinical
Structure Type MOL
InChI Key BTOUXBIKDFEGTL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

660.8
MW (Da)
6.57
ALogP
8
HBA
0
HBD
81.2
PSA (Ų)
0.15
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 C37H32N4O4S2
MW 660.82
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.68 6.68 210.0 1
HT-29
CHEMBL384
 IC50 6.57 6.57 270.0 1
PC-3
CHEMBL390
 IC50 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 210.0 nM 6.68 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
HT-29 IC50 = 270.0 nM 6.57 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328
PC-3 IC50 = 1420.0 nM 5.85 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