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Compound Detail

CHEMBL187875

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COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187875
Phase Preclinical
Structure Type MOL
InChI Key IIXSTHQKYISRKO-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O4
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 22 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.34 5.67 460.0 2
HT-29
CHEMBL384
 IC50 6.21 5.87 620.0 2
HOP-62
CHEMBL614643
 IC50 6.19 5.755 650.0 2
HEp-2
CHEMBL614735
 IC50 6.09 5.5 810.0 2
A549
CHEMBL392
 IC50 6.0 5.68 1010.0 2
SW-620
CHEMBL612262
 IC50 5.47 5.38 3410.0 2
OVCAR-5
CHEMBL614214
 IC50 5.11 5.065 7850.0 2
PC-3
CHEMBL390
 IC50 4.96 4.88 11070.0 2
SiHa
CHEMBL612542
 IC50 4.84 4.82 14470.0 2
SNB-78
CHEMBL612543
 IC50 4.68 4.49 21030.0 2
DU-145
CHEMBL613508
 IC50 4.62 4.595 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 460.0 nM 6.34 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
HT-29 IC50 = 620.0 nM 6.21 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
HOP-62 IC50 = 650.0 nM 6.19 Antiproliferative activity against human cancer HOP-62 cell line 15893928
HEp-2 IC50 = 810.0 nM 6.09 Antiproliferative activity against human cancer Hep-2 cell line 15893928
A549 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human cancer A-549 cell line 15893928
HT-29 IC50 = 2950.0 nM 5.53 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
SW-620 IC50 = 3410.0 nM 5.47 Inhibitory concentration against human colon cancer SW-620 cell line 15893928
A549 IC50 = 4350.0 nM 5.36 Antiproliferative activity against human cancer A-549 cell line 15893928
HOP-62 IC50 = 4810.0 nM 5.32 Antiproliferative activity against human cancer HOP-62 cell line 15893928
SW-620 IC50 = 5150.0 nM 5.29 Inhibitory concentration against human colon cancer SW-620 cell line 15893928
OVCAR-5 IC50 = 7850.0 nM 5.11 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
OVCAR-5 IC50 = 9540.0 nM 5.02 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
HCT-15 IC50 = 10120.0 nM 5.0 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
PC-3 IC50 = 11070.0 nM 4.96 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
HEp-2 IC50 = 12450.0 nM 4.91 Antiproliferative activity against human cancer Hep-2 cell line 15893928
SiHa IC50 = 14470.0 nM 4.84 Antiproliferative activity against human SIHA cell line 15893928
SiHa IC50 = 15910.0 nM 4.8 Antiproliferative activity against human SIHA cell line 15893928
PC-3 IC50 = 15810.0 nM 4.8 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
SNB-78 IC50 = 21030.0 nM 4.68 Antiproliferative activity against human cancer SNB-78 cell line 15893928
DU-145 IC50 = 24000.0 nM 4.62 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 2
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 2
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 2
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 2
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 2
15893928 10.1016/j.bmcl.2005.03.121 SW-620 2
15893928 10.1016/j.bmcl.2005.03.121 A549 2
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 2
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 2
15893928 10.1016/j.bmcl.2005.03.121 SiHa 2
15893928 10.1016/j.bmcl.2005.03.121 PC-3 2
15893928 10.1016/j.bmcl.2005.03.121 DU-145 2

Data from ChEMBL 36 via Core Engine