Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4092588

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092588
Phase Preclinical
Structure Type MOL
InChI Key OHFXFRJMJUJUJA-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
2.94
ALogP
8
HBA
3
HBD
134.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37N5O5
MW 571.68
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.39

Activity Summary

IC50 7 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.84 5.6667 1460.0 3
DU-145
CHEMBL613508
 IC50 5.69 5.5233 2050.0 3
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 5.09 5.09 8100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 3.1 10'-5/M -
Ka 0.9 10'-5/M -
Ka 55.27 10'-5/M -
Ka 25.94 10'-5/M -
Ka 0.67 10'-5/M -
Ka 0.47 10'-5/M -
Ka 28.86 10'-5/M -
Ka 19.52 10'-5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1460.0 nM 5.84 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... 31158753
DU-145 IC50 = 2050.0 nM 5.69 Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... 31158753
PC-3 IC50 = 2440.0 nM 5.61 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... 31158753
DU-145 IC50 = 2730.0 nM 5.56 Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... 31158753
PC-3 IC50 = 2800.0 nM 5.55 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... 31158753
DU-145 IC50 = 4760.0 nM 5.32 Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... 31158753
DNA topoisomerase 2-alpha IC50 = 8100.0 nM 5.09 Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR3... 28157593

Literature References

PubMed DOI Target Context # Activities
31158753 10.1016/j.ejmech.2019.05.066 PC-3 17
31158753 10.1016/j.ejmech.2019.05.066 quadruplex DNA 15
31158753 10.1016/j.ejmech.2019.05.066 DU-145 12
28157593 10.1016/j.ejmech.2017.01.025 Jurkat 7
28157593 10.1016/j.ejmech.2017.01.025 Unchecked 4
31158753 10.1016/j.ejmech.2019.05.066 Mitogen-activated protein kinase; ERK1/ERK2 3
31158753 10.1016/j.ejmech.2019.05.066 Unchecked 3
28157593 10.1016/j.ejmech.2017.01.025 DNA topoisomerase 2-alpha 2
31158753 10.1016/j.ejmech.2019.05.066 RAC-alpha serine/threonine-protein kinase 2
28157593 10.1016/j.ejmech.2017.01.025 SF-539 1
28157593 10.1016/j.ejmech.2017.01.025 HCC 2998 1
28157593 10.1016/j.ejmech.2017.01.025 HCT-116 1
28157593 10.1016/j.ejmech.2017.01.025 SW-620 1
28157593 10.1016/j.ejmech.2017.01.025 SF-268 1
28157593 10.1016/j.ejmech.2017.01.025 SF-295 1
28157593 10.1016/j.ejmech.2017.01.025 SNB-75 1
28157593 10.1016/j.ejmech.2017.01.025 U-251 1
28157593 10.1016/j.ejmech.2017.01.025 Malme-3M 1
28157593 10.1016/j.ejmech.2017.01.025 M14 1
28157593 10.1016/j.ejmech.2017.01.025 SK-MEL-2 1

Data from ChEMBL 36 via Core Engine