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Compound Detail

CHEMBL136703

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COc1cc(Cc2nc3c(N)ncnc3n2CCCC#CCNCCCCCCCCNCC#CCCCn2c(Cc3cc(OC)c(OC)c(OC)c3)nc3c(N)ncnc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136703
Phase Preclinical
Structure Type MOL
InChI Key TWPYHJGTQPNOSD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

931.2
MW (Da)
6.15
ALogP
18
HBA
4
HBD
218.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H66N12O6
MW 931.16
Aromatic Rings 6
Heavy Atoms 68
NP-Likeness -0.16

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.51 4.51 30600.0 1
SK-BR-3
CHEMBL613834
 IC50 4.07 4.07 85700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30600.0 nM 4.51 Cytotoxicity against human MCF7 cells after 24 hrs 18487051
SK-BR-3 IC50 = 85700.0 nM 4.07 Cytotoxicity against human SKBR3 cells after 24 hrs 18487051

Literature References

PubMed DOI Target Context # Activities
18487051 10.1016/j.bmc.2008.04.070 MCF7 1
18487051 10.1016/j.bmc.2008.04.070 SK-BR-3 1

Data from ChEMBL 36 via Core Engine