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Compound Detail

CHEMBL5195618

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CC[C@H](C)[C@H](N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195618
Phase Preclinical
Structure Type MOL
InChI Key NNRZKEKNRURRKJ-CZHRELSKSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

2172.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C100H158N26O28
MW 2172.52

Activity Summary

EC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H441
CHEMBL1075542
 EC50 7.0 7.0 100.0 1
SK-CO-1
CHEMBL1075576
 EC50 7.0 7.0 100.0 1
SW1463
CHEMBL1075589
 EC50 7.0 7.0 100.0 1
NCI-H1155
CHEMBL2366073
 EC50 7.0 7.0 100.0 1
A549
CHEMBL392
 EC50 7.0 7.0 100.0 1
NCI-H1373
CHEMBL4296389
 EC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 EC50 7.0 7.0 100.0 1
Panc1005
CHEMBL612583
 EC50 7.0 7.0 100.0 1
NCI-H358
CHEMBL614135
 EC50 7.0 7.0 100.0 1
PANC-1
CHEMBL614139
 EC50 7.0 7.0 100.0 1
MIA PaCa-2
CHEMBL614725
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Panc1005 EC50 = 100.0 nM 7.0 Antiproliferative activity against human Panc1005 cells harboring KRAS G12D muta... 33228976
MIA PaCa-2 EC50 = 100.0 nM 7.0 Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12D mu... 33228976
PANC-1 EC50 = 100.0 nM 7.0 Antiproliferative activity against human PANC-1 cells harboring KRAS G12D mutant... 33228976
SW1463 EC50 = 100.0 nM 7.0 Antiproliferative activity against human SW1463 cells harboring KRAS G12D mutant... 33228976
NCI-H358 EC50 = 100.0 nM 7.0 Antiproliferative activity against human NCI-H358 cells harboring KRAS G12D muta... 33228976
NCI-H1373 EC50 = 100.0 nM 7.0 Antiproliferative activity against human NCI-H1373 cells harboring KRAS G12D mut... 33228976
NCI-H441 EC50 = 100.0 nM 7.0 Antiproliferative activity against human NCI-H441 cells harboring KRAS G12D muta... 33228976
SK-CO-1 EC50 = 100.0 nM 7.0 Antiproliferative activity against human SK-CO-1 cells harboring KRAS G12D mutan... 33228976
A549 EC50 = 100.0 nM 7.0 Antiproliferative activity against human A549 cells harboring KRAS G12D mutant m... 33228976
Unchecked EC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT116tax cells harboring KRAS G12D mut... 33228976
NCI-H1155 EC50 = 100.0 nM 7.0 Antiproliferative activity against human NCI-H1155 cells harboring KRAS G12D mut... 33228976

Literature References

PubMed DOI Target Context # Activities
33228976 10.1016/j.ejmech.2020.113006 Panc1005 1
33228976 10.1016/j.ejmech.2020.113006 MIA PaCa-2 1
33228976 10.1016/j.ejmech.2020.113006 PANC-1 1
33228976 10.1016/j.ejmech.2020.113006 SW1463 1
33228976 10.1016/j.ejmech.2020.113006 NCI-H358 1
33228976 10.1016/j.ejmech.2020.113006 NCI-H1373 1
33228976 10.1016/j.ejmech.2020.113006 NCI-H441 1
33228976 10.1016/j.ejmech.2020.113006 SK-CO-1 1
33228976 10.1016/j.ejmech.2020.113006 A549 1
33228976 10.1016/j.ejmech.2020.113006 Unchecked 1
33228976 10.1016/j.ejmech.2020.113006 NCI-H1155 1

Data from ChEMBL 36 via Core Engine