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Compound Detail

CHEMBL4789041

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COc1ccc2cc1Oc1ccc(cc1)Cc1nccc3c4c(c(OC)c(c13)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789041
Phase Preclinical
Structure Type MOL
InChI Key PCEQWUUFUJWIBW-NDEPHWFRSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

648.7
MW (Da)
7.26
ALogP
10
HBA
0
HBD
90.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H36N2O8
MW 648.71
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness 1.73

Activity Summary

IC50 10 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 8.23 8.23 5.9 1
HCT-116
CHEMBL394
 IC50 8.14 8.14 7.2 1
T84
CHEMBL613531
 IC50 8.09 8.09 8.2 1
SMMC-7721
CHEMBL613831
 IC50 7.14 7.14 73.0 1
NCI-H1299
CHEMBL612255
 IC50 6.88 6.88 132.1 1
MHCC97H
CHEMBL4296470
 IC50 6.84 6.84 144.7 1
SK-OV-3
CHEMBL614925
 IC50 6.74 6.74 180.1 1
T98G
CHEMBL614775
 IC50 6.42 6.42 381.7 1
MDA-MB-231
CHEMBL400
 IC50 6.33 6.33 467.3 1
PC-3
CHEMBL390
 IC50 6.18 6.18 661.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 5.9 nM 8.23 Anticancer activity against human SW-620 cells assessed as inhibition of cell pr... 33221063
HCT-116 IC50 = 7.2 nM 8.14 Anticancer activity against human HCT-116 cells assessed as inhibition of cell p... 33221063
T84 IC50 = 8.2 nM 8.09 Anticancer activity against human T84 cells assessed as inhibition of cell proli... 33221063
SMMC-7721 IC50 = 73.0 nM 7.14 Anticancer activity against human SMMC-7721 cells assessed as inhibition of cell... 33221063
NCI-H1299 IC50 = 132.1 nM 6.88 Anticancer activity against human NCI-H1299 cells assessed as inhibition of cell... 33221063
MHCC97H IC50 = 144.7 nM 6.84 Anticancer activity against human MHCC97H cells assessed as inhibition of cell p... 33221063
SK-OV-3 IC50 = 180.1 nM 6.74 Anticancer activity against human SK-OV-3 cells assessed as inhibition of cell p... 33221063
T98G IC50 = 381.7 nM 6.42 Anticancer activity against human T98G cells assessed as inhibition of cell prol... 33221063
MDA-MB-231 IC50 = 467.3 nM 6.33 Anticancer activity against human MDA-MB-231 cells assessed as inhibition of cel... 33221063
PC-3 IC50 = 661.0 nM 6.18 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 33221063

Literature References

PubMed DOI Target Context # Activities
33221063 10.1016/j.bmc.2020.115849 SW-620 18
33221063 10.1016/j.bmc.2020.115849 T98G 2
33221063 10.1016/j.bmc.2020.115849 MHCC97H 2
33221063 10.1016/j.bmc.2020.115849 SMMC-7721 2
33221063 10.1016/j.bmc.2020.115849 NCI-H1299 2
33221063 10.1016/j.bmc.2020.115849 MDA-MB-231 2
33221063 10.1016/j.bmc.2020.115849 PC-3 2
33221063 10.1016/j.bmc.2020.115849 SK-OV-3 2
33221063 10.1016/j.bmc.2020.115849 HCT-116 2
33221063 10.1016/j.bmc.2020.115849 T84 2

Data from ChEMBL 36 via Core Engine