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Compound Detail

CHEMBL308527

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O=C1c2cccc3nc(-c4ccccc4)cc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3nc(-c4ccccc4)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308527
Phase Preclinical
Structure Type MOL
InChI Key DVZSWBHUURVMEM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

688.8
MW (Da)
5.97
ALogP
8
HBA
2
HBD
124.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H36N6O4
MW 688.79
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness -0.51

Activity Summary

IC50 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.51 5.51 3090.0 1
HT-29
CHEMBL384
 IC50 5.46 5.46 3440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3090.0 nM 5.51 Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin... 15084122
HT-29 IC50 = 3440.0 nM 5.46 Growth inhibitory concentration against human colon adenocarcinoma cell line (HT... 15084122
HT-29 IC50 = 3467.37 nM 5.46 Negative logarithm of growth inhibitory concentration (IC50) against human colon... 15084122

Literature References

PubMed DOI Target Context # Activities
15084122 10.1021/jm0310784 HT-29 2
15084122 10.1021/jm0310784 HeLa 2
15084122 10.1021/jm0310784 PC-3 2

Data from ChEMBL 36 via Core Engine