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Compound Detail

CHEMBL9309

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

Basic Information

ChEMBL ID CHEMBL9309
Phase Preclinical
Structure Type MOL
InChI Key RRSJEIUTQBBKNE-UHFFFAOYSA-N
13
Targets
22
Activities
1
Assay Types
0
PK Parameters
17
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 -0.09

Activity Summary

IC50 22 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 7.7 7.7 20.0 1
KB
CHEMBL398
 IC50 7.65 7.23 22.5 7
HONE1 cell line
CHEMBL614830
 IC50 7.64 7.435 23.0 2
DU-145
CHEMBL613508
 IC50 7.52 7.52 30.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 7.51 7.425 31.0 2
Molecular identity unknown
CHEMBL612546
 IC50 7.48 7.29 33.0 2
CPT30 cell line
CHEMBL614470
 IC50 7.39 7.39 41.0 1
MCF7
CHEMBL387
 IC50 7.21 7.21 61.0 1
HA22T cell line
CHEMBL614807
 IC50 7.07 7.07 86.0 1
DLD-1
CHEMBL614285
 IC50 7.03 7.03 94.0 1
TSGH
CHEMBL615018
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 6.83 6.83 148.0 1
Tubulin
CHEMBL2094134
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 20.0 nM 7.7 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
KB IC50 = 22.5 nM 7.65 Inhibitory concentration against camptothecin (CPT) resistant cell line (KB-100)... 12467626
HONE1 cell line IC50 = 23.0 nM 7.64 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
DU-145 IC50 = 30.0 nM 7.52 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
MES-SA/Dx5 IC50 = 31.0 nM 7.51 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
Molecular identity unknown IC50 = 33.0 nM 7.48 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
KB IC50 = 34.7 nM 7.46 Inhibitory concentration against taxol resistant cell line (KBs5) at a concentra... 12467626
KB IC50 = 38.5 nM 7.42 Inhibitory concentration against human oral cancer cell line (KB) using tetrazol... 12467626
KB IC50 = 38.1 nM 7.42 Inhibitory concentration against VP16 resistant cell line (KB-7D) using tetrazol... 12467626
CPT30 cell line IC50 = 41.0 nM 7.39 Inhibitory concentration against camptothecin (CPT) resistant cell line using te... 12467626
MES-SA/Dx5 IC50 = 46.0 nM 7.34 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364
KB IC50 = 48.6 nM 7.31 Inhibitory concentration against vincristine-resistant cell line (KB-Vin 10) usi... 12467626
HONE1 cell line IC50 = 59.2 nM 7.23 Inhibitory concentration against human NPC cancer cell line using tetrazolium dy... 12467626
MCF7 IC50 = 61.0 nM 7.21 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 80.0 nM 7.1 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
HA22T cell line IC50 = 86.0 nM 7.07 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
DLD-1 IC50 = 94.0 nM 7.03 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
TSGH IC50 = 100.0 nM 7.0 In vitro cytotoxic activity against human TSGH cell line of stomach carcinoma 15139768
KB IC50 = 127.0 nM 6.9 In vitro cytotoxic activity against human KB cell line of epidermoid carcinoma 15139768
HT-29 IC50 = 148.0 nM 6.83 In vitro cytotoxic activity against human HT-29 cell line of colorectal carcinom... 15139768

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
15139768 10.1021/jm0305974 Tubulin 1
12036364 10.1021/jm010365+ COLO 205 1
15139768 10.1021/jm0305974 TSGH 1
15139768 10.1021/jm0305974 HT-29 1
12467626 10.1016/s0960-894x(02)00850-8 HONE1 cell line 1
12467626 10.1016/s0960-894x(02)00850-8 CPT30 cell line 1
12036364 10.1021/jm010365+ Tubulin alpha chain 1
12036364 10.1021/jm010365+ HONE1 cell line 1
12036364 10.1021/jm010365+ DU-145 1
12036364 10.1021/jm010365+ MCF7 1
12036364 10.1021/jm010365+ DLD-1 1
12036364 10.1021/jm010365+ HA22T cell line 1

Data from ChEMBL 36 via Core Engine