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Compound Detail

CHEMBL92309

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COC(=O)CNC(=O)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92309
Phase Preclinical
Structure Type MOL
InChI Key BNJOZDZCRHCODO-UHFFFAOYSA-N
69
Targets
674
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

175.1
MW (Da)
-1.55
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H9NO5
MW 175.14
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.43

Activity Summary

IC50 668 meas. best 5.34
EC50 6 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SR
CHEMBL614300
 IC50 5.34 5.34 4579.5 1
LB996-RCC
CHEMBL2366110
 IC50 5.18 5.18 6587.7 1
LOUCY
CHEMBL2366252
 IC50 4.99 4.99 10349.3 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 EC50 4.96 4.95 11000.0 2
KS-1
CHEMBL2366228
 IC50 4.95 4.95 11255.7 1
U-698-M
CHEMBL2366098
 IC50 4.88 4.88 13330.6 1
BL-70
CHEMBL2366317
 IC50 4.8 4.8 15942.3 1
A3-KAW
CHEMBL2366273
 IC50 4.8 4.8 15817.4 1
DMS-273
CHEMBL614034
 IC50 4.8 4.8 15965.0 1
CAL-39
CHEMBL1075410
 IC50 4.71 4.71 19327.7 1
KYSE-410
CHEMBL1075487
 IC50 4.68 4.68 20819.7 1
YT
CHEMBL2366114
 IC50 4.63 4.63 23398.4 1
LC-2-ad
CHEMBL2366260
 IC50 4.61 4.61 24557.3 1
COR-L105
CHEMBL1075431
 IC50 4.58 4.58 26443.7 1
CAL-12T
CHEMBL1075406
 IC50 4.58 4.58 26550.2 1
KU812 cell line
CHEMBL613997
 IC50 4.55 4.55 28457.9 1
OPM-2
CHEMBL2366353
 IC50 4.54 4.54 28822.7 1
HH
CHEMBL2366310
 IC50 4.47 4.47 34023.6 1
SW982
CHEMBL2366238
 IC50 4.47 4.47 33700.7 1
RS4-11
CHEMBL2366159
 IC50 4.47 4.47 34180.6 1
BEN
CHEMBL1075395
 IC50 4.43 4.43 36818.7 1
CCRF-CEM
CHEMBL382
 IC50 4.42 4.42 37772.9 1
EW-13
CHEMBL2366124
 IC50 4.41 4.41 39048.1 1
NCI-H2228
CHEMBL1075536
 IC50 4.37 4.37 42818.0 1
KE-37
CHEMBL2366287
 IC50 4.36 4.36 43291.5 1
A4-Fuk
CHEMBL2366356
 IC50 4.35 4.35 45036.4 1
MZ1-PC
CHEMBL2366204
 IC50 4.34 4.34 45988.8 1
MLMA
CHEMBL2366211
 IC50 4.33 4.33 46329.2 1
LB1047-RCC
CHEMBL2366136
 IC50 4.3 4.3 50012.6 1
EB-3
CHEMBL2366369
 IC50 4.3 4.3 49579.2 1
DB
CHEMBL2366331
 IC50 4.28 4.28 52437.6 1
BL-41
CHEMBL2366173
 IC50 4.26 4.26 54857.4 1
J82
CHEMBL614586
 IC50 4.24 4.24 57626.6 1
NTERA-2-cl-D1
CHEMBL614206
 IC50 4.24 4.24 57614.9 1
SIG-M5
CHEMBL2366251
 IC50 4.24 4.24 57572.8 1
HLE
CHEMBL1075464
 IC50 4.24 4.24 57657.3 1
CESS
CHEMBL2366361
 IC50 4.22 4.22 60773.1 1
Huh-7
CHEMBL614039
 IC50 4.21 4.21 61735.4 1
P12-Ichikawa
CHEMBL614660
 IC50 4.21 4.21 62024.2 1
KGN
CHEMBL2366154
 IC50 4.2 4.2 62769.5 1
SK-LU-1
CHEMBL614913
 IC50 4.18 4.18 65997.9 1
Calu-3
CHEMBL614534
 IC50 4.18 4.18 65731.3 1
Daudi
CHEMBL614281
 IC50 4.17 4.17 68277.8 1
ALL-PO
CHEMBL2366294
 IC50 4.16 4.16 69915.8 1
ST486
CHEMBL2366293
 IC50 4.15 4.15 71007.4 1
DEL
CHEMBL2366186
 IC50 4.14 4.14 72274.0 1
NCI-H2122
CHEMBL1075533
 IC50 4.13 4.13 74446.6 1
KG-1
CHEMBL612264
 IC50 4.09 4.09 81647.6 1
SK-HEP1
CHEMBL614912
 IC50 4.08 4.08 84232.6 1
SW 954
CHEMBL614943
 IC50 4.07 4.07 85365.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SR IC50 = 4579.46 nM 5.34 SANGER: Inhibition of human SR cell growth in a cell viability assay. -
LB996-RCC IC50 = 6587.7 nM 5.18 SANGER: Inhibition of human LB996-RCC cell growth in a cell viability assay. -
LOUCY IC50 = 10349.3 nM 4.99 SANGER: Inhibition of human LOUCY cell growth in a cell viability assay. -
Methylcytosine dioxygenase TET2 EC50 = 11000.0 nM 4.96 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG tagged human TET2 cata... 38294854
KS-1 IC50 = 11255.72 nM 4.95 SANGER: Inhibition of human KS-1 cell growth in a cell viability assay. -
Methylcytosine dioxygenase TET2 EC50 = 11481.54 nM 4.94 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG tagged human TET2 cata... 38294854
U-698-M IC50 = 13330.58 nM 4.88 SANGER: Inhibition of human U-698-M cell growth in a cell viability assay. -
DMS-273 IC50 = 15965.0 nM 4.8 SANGER: Inhibition of human DMS-273 cell growth in a cell viability assay. -
BL-70 IC50 = 15942.27 nM 4.8 SANGER: Inhibition of human BL-70 cell growth in a cell viability assay. -
A3-KAW IC50 = 15817.36 nM 4.8 SANGER: Inhibition of human A3-KAW cell growth in a cell viability assay. -
CAL-39 IC50 = 19327.69 nM 4.71 SANGER: Inhibition of human CAL-39 cell growth in a cell viability assay. -
KYSE-410 IC50 = 20819.67 nM 4.68 SANGER: Inhibition of human KYSE-410 cell growth in a cell viability assay. -
YT IC50 = 23398.36 nM 4.63 SANGER: Inhibition of human YT cell growth in a cell viability assay. -
LC-2-ad IC50 = 24557.27 nM 4.61 SANGER: Inhibition of human LC-2-ad cell growth in a cell viability assay. -
COR-L105 IC50 = 26443.65 nM 4.58 SANGER: Inhibition of human COR-L105 cell growth in a cell viability assay. -
CAL-12T IC50 = 26550.25 nM 4.58 SANGER: Inhibition of human CAL-12T cell growth in a cell viability assay. -
KU812 cell line IC50 = 28457.88 nM 4.55 SANGER: Inhibition of human KU812 cell growth in a cell viability assay. -
OPM-2 IC50 = 28822.69 nM 4.54 SANGER: Inhibition of human OPM-2 cell growth in a cell viability assay. -
SW982 IC50 = 33700.71 nM 4.47 SANGER: Inhibition of human SW982 cell growth in a cell viability assay. -
HH IC50 = 34023.55 nM 4.47 SANGER: Inhibition of human HH cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
33894507 10.1016/j.bmc.2021.116141 Unchecked 3
19359167 10.1016/j.bmcl.2009.03.098 Lysine-specific demethylase 4C 2
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 2
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 2
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 2
19359167 10.1016/j.bmcl.2009.03.098 Lysine-specific demethylase 4D 2
- 10.6019/CHEMBL1201861 DV-90 1
- 10.6019/CHEMBL1201861 Daoy 1
- 10.6019/CHEMBL1201861 Daudi 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 DSH1 1
- 10.6019/CHEMBL1201861 EHEB 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 EM-2 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 DOK 1
- 10.6019/CHEMBL1201861 Detroit 562 1
- 10.6019/CHEMBL1201861 DoTc2-4510 1

Data from ChEMBL 36 via Core Engine