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Compound Detail

CHEMBL554604

JORUNNAMYCIN C
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CCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554604
Name JORUNNAMYCIN C
Phase Preclinical
Structure Type MOL
InChI Key HCGWVXFEHZVFMD-QUVRYOLLSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
1.10
ALogP
11
HBA
0
HBD
143.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H31N3O8
MW 549.58
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 1.57

Activity Summary

IC50 11 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 9.49 9.49 0.3 2
HCT-116
CHEMBL394
 IC50 8.82 8.29 1.5 4
QG-56
CHEMBL612268
 IC50 8.55 8.55 2.8 2
MDA-MB-435
CHEMBL614697
 IC50 8.38 7.9867 4.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 0.32 nM 9.49 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition incub... 33333398
DU-145 IC50 = 0.32 nM 9.49 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition measu... 38181652
HCT-116 IC50 = 1.5 nM 8.82 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 33333398
HCT-116 IC50 = 1.5 nM 8.82 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38181652
QG-56 IC50 = 2.8 nM 8.55 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition incuba... 33333398
QG-56 IC50 = 2.8 nM 8.55 Cytotoxicity against human QG-56 cells assessed as reduction in cell growth incu... 38181652
MDA-MB-435 IC50 = 4.2 nM 8.38 Cytotoxicity against human MDA-MB-435 cells after 3 days by MTT assay 19457672
HCT-116 IC50 = 11.0 nM 7.96 Cytotoxicity against human HCT116 cells after 3 days by MTT assay 19457672
MDA-MB-435 IC50 = 16.3 nM 7.79 Antiproliferative activity against human MDA-MB-435 cells assessed as cell growt... 33333398
MDA-MB-435 IC50 = 16.3 nM 7.79 Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... 38181652
HCT-116 IC50 = 27.3 nM 7.56 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 33333398

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 HCT-116 2
19457672 10.1016/j.bmc.2009.05.009 HCT-116 1
19457672 10.1016/j.bmc.2009.05.009 MDA-MB-435 1
19457672 10.1016/j.bmc.2009.05.009 QG-56 1
33333398 10.1016/j.ejmech.2020.113092 MDA-MB-435 1
33333398 10.1016/j.ejmech.2020.113092 QG-56 1
33333398 10.1016/j.ejmech.2020.113092 DU-145 1
38181652 10.1016/j.ejmech.2023.116081 HCT-116 1
38181652 10.1016/j.ejmech.2023.116081 QG-56 1
38181652 10.1016/j.ejmech.2023.116081 DU-145 1
38181652 10.1016/j.ejmech.2023.116081 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine