Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL301311

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCOCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301311
Phase Preclinical
Structure Type MOL
InChI Key BTAPSFTYZPKJCW-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
1.68
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O6
MW 408.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.95

Activity Summary

IC50 10 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KATO III stomach cancer cell line
CHEMBL612700
 IC50 6.5 6.5 320.0 2
L1210
CHEMBL386
 IC50 6.36 6.36 440.0 2
Caov-3 cell line
CHEMBL614379
 IC50 6.25 6.25 560.0 2
DLD-1
CHEMBL614285
 IC50 5.73 5.73 1860.0 2
A 172
CHEMBL614512
 IC50 5.58 5.58 2620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KATO III stomach cancer cell line IC50 = 320.0 nM 6.5 Compound was evaluated for in vitro antiproliferative activity against KATO-III ... 9873436
KATO III stomach cancer cell line IC50 = 320.0 nM 6.5 In vitro cytotoxicity against KATO-III human tumor cell line. -
L1210 IC50 = 440.0 nM 6.36 Compound was evaluated for in vitro antiproliferative activity against L1210 mou... 9873436
L1210 IC50 = 440.0 nM 6.36 In vitro cytotoxicity against L1210 mouse leukemia tumor cell line. -
Caov-3 cell line IC50 = 560.0 nM 6.25 Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... 9873436
Caov-3 cell line IC50 = 560.0 nM 6.25 In vitro cytotoxicity against CAOV-3 human tumor cell line. -
DLD-1 IC50 = 1860.0 nM 5.73 Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... 9873436
DLD-1 IC50 = 1860.0 nM 5.73 In vitro cytotoxicity against DLD-1 human tumor cell lines. -
A 172 IC50 = 2620.0 nM 5.58 Compound was evaluated for in vitro antiproliferative activity against A172 huma... 9873436
A 172 IC50 = 2620.0 nM 5.58 In vitro cytotoxicity against A172 human tumor cell lines. -

Literature References

PubMed DOI Target Context # Activities
9873436 10.1016/s0960-894x(98)00317-5 A 172 1
9873436 10.1016/s0960-894x(98)00317-5 DLD-1 1
9873436 10.1016/s0960-894x(98)00317-5 Caov-3 cell line 1
9873436 10.1016/s0960-894x(98)00317-5 KATO III stomach cancer cell line 1
9873436 10.1016/s0960-894x(98)00317-5 L1210 1
- 10.1016/0960-894X(96)00132-1 A 172 1
- 10.1016/0960-894X(96)00132-1 DLD-1 1
- 10.1016/0960-894X(96)00132-1 Caov-3 cell line 1
- 10.1016/0960-894X(96)00132-1 KATO III stomach cancer cell line 1
- 10.1016/0960-894X(96)00132-1 L1210 1

Data from ChEMBL 36 via Core Engine