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Compound Detail

CHEMBL236672

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O=C(O)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236672
Phase Preclinical
Structure Type MOL
InChI Key IPIHMDMTPIWXRA-ZZXKWVIFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.69
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28O4
MW 416.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.22

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.96 6.96 110.0 1
IGROV-1
CHEMBL613984
 IC50 6.64 6.64 230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 110.0 nM 6.96 Antiproliferative activity against human NB4 cells after 72 hrs 17512204
IGROV-1 IC50 = 230.0 nM 6.64 Antiproliferative activity against human IGROV1 cells after 72 hrs 17512204
NON-PROTEIN TARGET IC50 = 480.0 nM 6.32 Antiproliferative activity against human cisplatin-resistant IGROV1/Pt1 cells wi... 17512204

Literature References

PubMed DOI Target Context # Activities
17512204 10.1016/j.bmc.2007.04.057 IGROV-1 6
17512204 10.1016/j.bmc.2007.04.057 NON-PROTEIN TARGET 1
17512204 10.1016/j.bmc.2007.04.057 NB-4 1

Data from ChEMBL 36 via Core Engine