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Compound Detail

CHEMBL4454011

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454011
Phase Preclinical
Structure Type MOL
InChI Key IUYDZEFUPRODML-AWDRCZFNSA-N
20
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1931.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C91H127N21O26
MW 1931.14

Activity Summary

IC50 24 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1650
CHEMBL1075518
 IC50 5.36 5.36 4400.0 1
DU-145
CHEMBL613508
 IC50 5.21 5.21 6100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.2 5.2 6300.0 1
Unchecked
CHEMBL612545
 IC50 5.15 4.9225 7100.0 4
A2058
CHEMBL613503
 IC50 4.98 4.98 10500.0 1
OVCAR-3
CHEMBL614213
 IC50 4.86 4.86 13800.0 1
U-87 MG
CHEMBL614247
 IC50 4.85 4.85 14200.0 1
B16
CHEMBL381
 IC50 4.82 4.82 15200.0 1
CT26.WT
CHEMBL4513123
 IC50 4.8 4.8 15800.0 1
NCI-H1975
CHEMBL614348
 IC50 4.71 4.71 19300.0 1
PC-3
CHEMBL390
 IC50 4.69 4.69 20500.0 1
HepG2
CHEMBL395
 IC50 4.65 4.65 22400.0 1
MCF7
CHEMBL387
 IC50 4.65 4.65 22200.0 1
A549
CHEMBL392
 IC50 4.59 4.59 25900.0 1
HT-29
CHEMBL384
 IC50 4.52 4.36 30100.0 2
PANC-1
CHEMBL614139
 IC50 4.5 4.5 31700.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 33600.0 1
4T1
CHEMBL612589
 IC50 4.47 4.47 34200.0 1
WiDr
CHEMBL614647
 IC50 4.47 4.47 34100.0 1
MRC5
CHEMBL614181
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1650 IC50 = 4400.0 nM 5.36 Cytostatic activity against human NCI-H1650 cells preincubated for 24 hrs under ... 31100648
DU-145 IC50 = 6100.0 nM 5.21 Cytostatic activity against human DU145 cells preincubated for 24 hrs under seru... 31100648
MDA-MB-231 IC50 = 6300.0 nM 5.2 Cytostatic activity against human MDA-MB-231 cells preincubated for 24 hrs under... 31100648
Unchecked IC50 = 7100.0 nM 5.15 Cytostatic activity against human WM983B cells preincubated for 24 hrs under ser... 31100648
Unchecked IC50 = 9400.0 nM 5.03 Cytostatic activity against human PECAPJ41 cells preincubated for 24 hrs under s... 31100648
A2058 IC50 = 10500.0 nM 4.98 Cytostatic activity against human A2058 cells preincubated for 24 hrs under seru... 31100648
OVCAR-3 IC50 = 13800.0 nM 4.86 Cytostatic activity against human OVCAR3 cells preincubated for 24 hrs under ser... 31100648
U-87 MG IC50 = 14200.0 nM 4.85 Cytostatic activity against human U87 cells preincubated for 24 hrs under serum ... 31100648
B16 IC50 = 15200.0 nM 4.82 Cytostatic activity against mouse B16 cells preincubated for 24 hrs under serum ... 31100648
Unchecked IC50 = 15400.0 nM 4.81 Cytostatic activity against human M24 cells preincubated for 24 hrs under serum ... 31100648
CT26.WT IC50 = 15800.0 nM 4.8 Cytostatic activity against mouse CT26.WT cells preincubated for 24 hrs under se... 31100648
NCI-H1975 IC50 = 19300.0 nM 4.71 Cytostatic activity against human NCI-H1975 cells preincubated for 24 hrs under ... 31100648
Unchecked IC50 = 20200.0 nM 4.7 Cytostatic activity against human PE/CA-PJ15 cells preincubated for 24 hrs under... 31100648
PC-3 IC50 = 20500.0 nM 4.69 Cytostatic activity against human PC3 cells preincubated for 24 hrs under serum ... 31100648
MCF7 IC50 = 22200.0 nM 4.65 Cytostatic activity against human MCF7 cells preincubated for 24 hrs under serum... 31100648
HepG2 IC50 = 22400.0 nM 4.65 Cytostatic activity against human HepG2 cells preincubated for 24 hrs under seru... 31100648
A549 IC50 = 25900.0 nM 4.59 Cytostatic activity against human A549 cells preincubated for 24 hrs under serum... 31100648
HT-29 IC50 = 30100.0 nM 4.52 Cytostatic activity against human HT-29 cells preincubated for 24 hrs under seru... 31100648
PANC-1 IC50 = 31700.0 nM 4.5 Cytostatic activity against human PANC1 cells preincubated for 24 hrs under seru... 31100648
4T1 IC50 = 34200.0 nM 4.47 Cytostatic activity against mouse 4T1 cells preincubated for 24 hrs under serum ... 31100648

Literature References

PubMed DOI Target Context # Activities
31100648 10.1016/j.ejmech.2019.05.016 ADMET 8
31100648 10.1016/j.ejmech.2019.05.016 Unchecked 8
31100648 10.1016/j.ejmech.2019.05.016 HT-29 5
31100648 10.1016/j.ejmech.2019.05.016 No relevant target 3
31100648 10.1016/j.ejmech.2019.05.016 MRC5 2
31100648 10.1016/j.ejmech.2019.05.016 DU-145 2
31100648 10.1016/j.ejmech.2019.05.016 PANC-1 2
31100648 10.1016/j.ejmech.2019.05.016 OVCAR-3 2
31100648 10.1016/j.ejmech.2019.05.016 B16 2
31100648 10.1016/j.ejmech.2019.05.016 A2058 2
31100648 10.1016/j.ejmech.2019.05.016 NCI-H1975 2
31100648 10.1016/j.ejmech.2019.05.016 NCI-H1650 2
31100648 10.1016/j.ejmech.2019.05.016 A549 2
31100648 10.1016/j.ejmech.2019.05.016 HepG2 2
31100648 10.1016/j.ejmech.2019.05.016 CT26.WT 2
31100648 10.1016/j.ejmech.2019.05.016 WiDr 2
31100648 10.1016/j.ejmech.2019.05.016 HCT-116 2
31100648 10.1016/j.ejmech.2019.05.016 4T1 2
31100648 10.1016/j.ejmech.2019.05.016 MDA-MB-231 2
31100648 10.1016/j.ejmech.2019.05.016 MCF7 2

Data from ChEMBL 36 via Core Engine