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Compound Detail

CHEMBL31260

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O=C1c2cccc3c2c(cc2sccc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31260
Phase Preclinical
Structure Type MOL
InChI Key INZYMXFNWSPANN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

632.8
MW (Da)
5.88
ALogP
8
HBA
2
HBD
98.8
PSA (Ų)
0.14
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 C35H28N4O4S2
MW 632.77
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.33 7.33 47.0 1
HeLa
CHEMBL399
 IC50 6.8 6.8 160.0 1
PC-3
CHEMBL390
 IC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 47.0 nM 7.33 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328
HeLa IC50 = 160.0 nM 6.8 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
PC-3 IC50 = 930.0 nM 6.03 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