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Compound Detail

CHEMBL9011

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COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9011
Phase Preclinical
Structure Type MOL
InChI Key BBIRXLUOHUDFHM-UHFFFAOYSA-N
14
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.53
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.65
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 C17H19NO5
MW 317.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.12

Activity Summary

IC50 23 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HONE1 cell line
CHEMBL614830
 IC50 8.52 7.985 3.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 8.4 7.84 4.0 2
DLD-1
CHEMBL614285
 IC50 8.3 8.3 5.0 1
COLO 205
CHEMBL614561
 IC50 7.77 7.77 17.0 1
KB
CHEMBL398
 IC50 7.72 7.5557 18.9 7
MCF7
CHEMBL387
 IC50 7.64 7.64 23.0 1
TSGH
CHEMBL615018
 IC50 7.58 7.58 26.0 1
DU-145
CHEMBL613508
 IC50 7.44 7.44 36.0 1
CPT30 cell line
CHEMBL614470
 IC50 7.43 7.43 37.3 1
HT-29
CHEMBL384
 IC50 7.38 7.38 42.0 1
Molecular identity unknown
CHEMBL612546
 IC50 7.33 7.315 47.0 2
HA22T cell line
CHEMBL614807
 IC50 7.32 7.32 48.0 1
Tubulin
CHEMBL2094134
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HONE1 cell line IC50 = 3.0 nM 8.52 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 4.0 nM 8.4 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
DLD-1 IC50 = 5.0 nM 8.3 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
COLO 205 IC50 = 17.0 nM 7.77 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
KB IC50 = 18.9 nM 7.72 Inhibitory concentration against camptothecin (CPT) resistant cell line (KB-100)... 12467626
MCF7 IC50 = 23.0 nM 7.64 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
KB IC50 = 24.0 nM 7.62 In vitro cytotoxic activity against human KB-VIN10 cell line overexpressing P-gp... 15139768
KB IC50 = 25.8 nM 7.59 Inhibitory concentration against human oral cancer cell line (KB) using tetrazol... 12467626
KB IC50 = 25.6 nM 7.59 Inhibitory concentration against taxol resistant cell line (KBs5) at a concentra... 12467626
TSGH IC50 = 26.0 nM 7.58 In vitro cytotoxic activity against human TSGH cell line of stomach carcinoma 15139768
KB IC50 = 29.3 nM 7.53 Inhibitory concentration against VP16 resistant cell line (KB-7D) using tetrazol... 12467626
KB IC50 = 32.0 nM 7.5 In vitro cytotoxic activity against human KB cell line of epidermoid carcinoma 15139768
HONE1 cell line IC50 = 35.8 nM 7.45 Inhibitory concentration against human NPC cancer cell line using tetrazolium dy... 12467626
DU-145 IC50 = 36.0 nM 7.44 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
CPT30 cell line IC50 = 37.3 nM 7.43 Inhibitory concentration against camptothecin (CPT) resistant cell line using te... 12467626
HT-29 IC50 = 42.0 nM 7.38 In vitro cytotoxic activity against human HT-29 cell line of colorectal carcinom... 15139768
KB IC50 = 45.8 nM 7.34 Inhibitory concentration against vincristine-resistant cell line (KB-Vin 10) usi... 12467626
Molecular identity unknown IC50 = 47.0 nM 7.33 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
HA22T cell line IC50 = 48.0 nM 7.32 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 50.0 nM 7.3 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364

Literature References

PubMed DOI Target Context # Activities
12467626 10.1016/s0960-894x(02)00850-8 KB 5
12036364 10.1021/jm010365+ Unchecked 3
12036364 10.1021/jm010365+ Molecular identity unknown 2
15139768 10.1021/jm0305974 KB 2
12036364 10.1021/jm010365+ MES-SA/Dx5 2
12036364 10.1021/jm010365+ DU-145 1
12036364 10.1021/jm010365+ HONE1 cell line 1
12036364 10.1021/jm010365+ MCF7 1
12036364 10.1021/jm010365+ Tubulin alpha chain 1
12036364 10.1021/jm010365+ DLD-1 1
12036364 10.1021/jm010365+ HA22T cell line 1
12467626 10.1016/s0960-894x(02)00850-8 CPT30 cell line 1
12467626 10.1016/s0960-894x(02)00850-8 HONE1 cell line 1
12036364 10.1021/jm010365+ COLO 205 1
15139768 10.1021/jm0305974 HT-29 1
15139768 10.1021/jm0305974 TSGH 1
15139768 10.1021/jm0305974 Tubulin 1
15139768 10.1021/jm0305974 Tubulin alpha chain 1
21920767 10.1016/j.bmc.2011.08.047 Unchecked 1
21920767 10.1016/j.bmc.2011.08.047 DU-145 1

Data from ChEMBL 36 via Core Engine