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Compound Detail

CHEMBL187451

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COc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187451
Phase Preclinical
Structure Type MOL
InChI Key BITOSIHBHIWPFY-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.80
ALogP
7
HBA
1
HBD
84.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O6
MW 400.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.52

Activity Summary

IC50 11 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.25 5.25 5620.0 1
HCT-15
CHEMBL612263
 IC50 5.22 5.22 6010.0 1
HEp-2
CHEMBL614735
 IC50 5.19 5.19 6430.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7580.0 1
SW-620
CHEMBL612262
 IC50 5.0 5.0 10010.0 1
OVCAR-5
CHEMBL614214
 IC50 5.0 5.0 9950.0 1
PC-3
CHEMBL390
 IC50 4.88 4.88 13350.0 1
SNB-78
CHEMBL612543
 IC50 4.66 4.66 22040.0 1
SiHa
CHEMBL612542
 IC50 4.6 4.6 25040.0 1
DU-145
CHEMBL613508
 IC50 4.46 4.46 35080.0 1
SK-OV-3
CHEMBL614925
 IC50 4.46 4.46 35080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 5620.0 nM 5.25 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
HCT-15 IC50 = 6010.0 nM 5.22 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
HEp-2 IC50 = 6430.0 nM 5.19 Antiproliferative activity against human cancer Hep-2 cell line 15893928
A549 IC50 = 7580.0 nM 5.12 Antiproliferative activity against human cancer A-549 cell line 15893928
OVCAR-5 IC50 = 9950.0 nM 5.0 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
SW-620 IC50 = 10010.0 nM 5.0 Inhibitory concentration against human colon cancer SW-620 cell line 15893928
PC-3 IC50 = 13350.0 nM 4.88 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
SNB-78 IC50 = 22040.0 nM 4.66 Antiproliferative activity against human cancer SNB-78 cell line 15893928
SiHa IC50 = 25040.0 nM 4.6 Antiproliferative activity against human SIHA cell line 15893928
SK-OV-3 IC50 = 35080.0 nM 4.46 Antiproliferative activity against human cancer SKOV-3 cell line 15893928
DU-145 IC50 = 35080.0 nM 4.46 Antiproliferative activity against human cancer DU-145 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1

Data from ChEMBL 36 via Core Engine