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Compound Detail

CHEMBL4297628

RUXOTEMITIDE
🧪 Phase II
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🧪 Phase II
NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297628
Name RUXOTEMITIDE
Phase Phase II
Structure Type MOL
InChI Key GGAKLYWEFZCVIT-TVEKFXMRSA-N

Known Names

Kkwwkkw-.beta.-phenyl-fk-nh2 Kkwwkkwdipk-nh2 Ltx 315 Ltx-315 Oncopore Ruxotemitida Ruxotemitide
16
Targets
30
Activities
1
Assay Types
3
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

1439.8
MW (Da)

Drug Information

Molecule Type Protein
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -tide

Extended Properties

Molecular Formula C78H106N18O9
MW 1439.82

Indications

Carcinoma

Activity Summary

IC50 30 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A20
CHEMBL613850
 IC50 5.08 4.97 8400.0 3
U-937
CHEMBL612794
 IC50 5.06 5.015 8800.0 2
HeLa
CHEMBL399
 IC50 4.83 4.5133 14700.0 3
Unchecked
CHEMBL612545
 IC50 4.78 4.6 16800.0 3
Ca-Ski
CHEMBL1075403
 IC50 4.57 4.57 27200.0 1
4T1
CHEMBL612589
 IC50 4.5 4.485 31600.0 2
HepG2
CHEMBL395
 IC50 4.48 4.48 33200.0 1
ES-2
CHEMBL5058622
 IC50 4.38 4.38 42000.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.34 4.34 45300.0 1
HUVEC
CHEMBL613979
 IC50 4.34 4.34 45400.0 1
A549
CHEMBL392
 IC50 4.28 4.235 53100.0 2
Daudi
CHEMBL614281
 IC50 4.23 4.23 58400.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63460.0 1
HK-2
CHEMBL4296428
 IC50 4.11 4.11 78400.0 1
Huh-7
CHEMBL614039
 IC50 4.03 4.03 92500.0 1
MRC5
CHEMBL614181
 IC50 4.01 4.01 97600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5667 hr Homo sapiens
T1/2 4.0 hr Homo sapiens
T1/2 4.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A20 IC50 = 8400.0 nM 5.08 Cytotoxicity against mouse A20 cells incubated for 24 hrs by CCK8 assay 38762978
U-937 IC50 = 8800.0 nM 5.06 Cytostatic activity against human U-937 cells after 24 hrs by CCK-8 assay 38278140
U-937 IC50 = 10700.0 nM 4.97 Cytotoxicity against human U-937 cells incubated for 24 hrs by CCK8 assay 38762978
A20 IC50 = 11300.0 nM 4.95 Cytostatic activity against mouse A20 cells after 24 hrs by CCK-8 assay 38278140
A20 IC50 = 13200.0 nM 4.88 Cytostatic activity against mouse A20 cells after 24 hrs by CCK-8 assay 38278140
HeLa IC50 = 14700.0 nM 4.83 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... 38795519
Unchecked IC50 = 16800.0 nM 4.78 Cytotoxicity against human CoC1 cells incubated for 24 hrs by CCK8 assay 38762978
Unchecked IC50 = 22300.0 nM 4.65 Cytostatic activity against human CoC1 cells after 24 hrs by CCK-8 assay 38278140
Ca-Ski IC50 = 27200.0 nM 4.57 Antiproliferative activity against human Ca-Ski cells incubated for 24 hrs by CC... 38278140
4T1 IC50 = 31600.0 nM 4.5 Antiproliferative activity against mouse 4T1 cells incubated for 24 hrs by CCK-8... 38278140
HepG2 IC50 = 33200.0 nM 4.48 Cytotoxicity against human HepG2 cells incubated for 24 hrs by MTT assay 38762978
4T1 IC50 = 34200.0 nM 4.47 Cytotoxicity against mouse 4T1 cells incubated for 24 hrs by MTT assay 38762978
ES-2 IC50 = 42000.0 nM 4.38 Cytotoxicity against human ES2 cells incubated for 24 hrs by MTT assay 38762978
HeLa IC50 = 43000.0 nM 4.37 Cytostatic activity against human HeLa cells after 24 hrs by CCK-8 assay 38278140
Unchecked IC50 = 43190.0 nM 4.37 Cytotoxicity against RG cells (unknown origin) assessed as inhibition of cell gr... 38795519
HeLa IC50 = 45800.0 nM 4.34 Cytostatic activity against human HeLa cells after 24 hrs by CCK-8 assay 38278140
NCI/ADR-RES IC50 = 45300.0 nM 4.34 Cytostatic activity against human MCF7ADR cells after 24 hrs by CCK-8 assay 38278140
HUVEC IC50 = 45400.0 nM 4.34 Cytotoxicity against HUVECs incubated for 24 hrs by MTT assay 38762978
A549 IC50 = 53100.0 nM 4.28 Antiproliferative activity against human A549 cells incubated for 24 hrs by CCK-... 38278140
Daudi IC50 = 58400.0 nM 4.23 Antiproliferative activity against human Daudi cells incubated for 24 hrs by CCK... 38278140

Literature References

PubMed DOI Target Context # Activities
38278140 10.1021/acs.jmedchem.3c02232 A20 10
33844923 10.1021/acs.jmedchem.0c02237 4T1 8
38278140 10.1021/acs.jmedchem.3c02232 Cell membrane 7
38278140 10.1021/acs.jmedchem.3c02232 ADMET 6
33844923 10.1021/acs.jmedchem.0c02237 B16-F10 4
38795519 10.1016/j.ejmech.2024.116519 ADMET 4
38762978 10.1016/j.bmc.2024.117760 A20 3
38278140 10.1021/acs.jmedchem.3c02232 Unchecked 3
38762978 10.1016/j.bmc.2024.117760 Unchecked 2
38278140 10.1021/acs.jmedchem.3c02232 Hep 3B2 2
38278140 10.1021/acs.jmedchem.3c02232 MRC5 2
38762978 10.1016/j.bmc.2024.117760 ADMET 2
38762978 10.1016/j.bmc.2024.117760 Erythrocyte 2
38278140 10.1021/acs.jmedchem.3c02232 HeLa 2
38762978 10.1016/j.bmc.2024.117760 HepG2 2
33844923 10.1021/acs.jmedchem.0c02237 ADMET 2
38278140 10.1021/acs.jmedchem.3c02232 ES-2 1
38278140 10.1021/acs.jmedchem.3c02232 A549 1
38278140 10.1021/acs.jmedchem.3c02232 NCI/ADR-RES 1
38278140 10.1021/acs.jmedchem.3c02232 U-937 1

Data from ChEMBL 36 via Core Engine