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Compound Detail

CHEMBL451147

RENIERAMYCIN M
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C/C=C(/C)C(=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 CHEMBL451147
Name RENIERAMYCIN M
Phase Preclinical
Structure Type MOL
InChI Key QOGBZZDZYZICFV-NZDGDHNMSA-N
12
Targets
32
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
1.65
ALogP
11
HBA
0
HBD
143.3
PSA (Ų)
0.27
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 C31H33N3O8
MW 575.62
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 1.88

Activity Summary

IC50 32 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QG-56
CHEMBL612268
 IC50 9.12 8.048 0.8 5
T47D
CHEMBL614361
 IC50 9.08 9.08 0.8 1
Unchecked
CHEMBL612545
 IC50 8.51 8.51 3.1 1
MDA-MB-435
CHEMBL614697
 IC50 8.42 8.195 3.8 4
DU-145
CHEMBL613508
 IC50 8.4 8.06 4.0 2
NCI-H460
CHEMBL396
 IC50 8.23 8.2167 5.9 3
MCF7
CHEMBL387
 IC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 IC50 8.1 7.9489 7.9 9
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.08 7.86 8.3 2
DLD-1
CHEMBL614285
 IC50 8.02 8.02 9.6 2
ASPC1
CHEMBL612588
 IC50 7.7 7.7 20.0 1
NCI-H292
CHEMBL614733
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QG-56 IC50 = 0.76 nM 9.12 Cytotoxicity against human QG-56 cells assessed as reduction in cell growth incu... 38181652
T47D IC50 = 0.84 nM 9.08 Cytotoxicity against human T47D cells assessed as cell growth inhibition 33333398
Unchecked IC50 = 3.1 nM 8.51 Cytotoxicity against human U373 MG cells assessed as cell growth inhibition incu... 33333398
MDA-MB-435 IC50 = 3.8 nM 8.42 Cytotoxicity against human MDA-MB-435 cells after 3 days by MTT assay 19457672
DU-145 IC50 = 4.0 nM 8.4 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738
NCI-H460 IC50 = 5.9 nM 8.23 Cytotoxicity against human NCI-H460 cells after 4 days 14640515
NCI-H460 IC50 = 5.9 nM 8.23 Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition 33333398
MCF7 IC50 = 6.0 nM 8.22 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 33333398
MDA-MB-435 IC50 = 6.3 nM 8.2 Antiproliferative activity against human MDA-MB-435 cells assessed as cell growt... 33333398
MDA-MB-435 IC50 = 6.3 nM 8.2 Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... 38181652
NCI-H460 IC50 = 6.5 nM 8.19 Cytotoxicity against human NCI-H460 cells after 72 hrs by MTT assay 28459574
HCT-116 IC50 = 7.9 nM 8.1 Cytotoxicity against human HCT116 cells after 4 days 15217287
HCT-116 IC50 = 7.9 nM 8.1 Cytotoxicity against human HCT116 cells after 4 days 14640515
HCT-116 IC50 = 7.9 nM 8.1 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 33333398
HCT-116 IC50 = 7.9 nM 8.1 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 33333398
HCT-116 IC50 = 7.9 nM 8.1 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38181652
NON-PROTEIN TARGET IC50 = 8.3 nM 8.08 Cytotoxicity against human NCI-H460 cells assessed as decrease in cell viability... 27487087
HCT-116 IC50 = 9.4 nM 8.03 Cytotoxicity against human HCT116 cells after 3 days by MTT assay 19457672
DLD-1 IC50 = 9.6 nM 8.02 Cytotoxicity against human DLD1 cells after 4 days 14640515
DLD-1 IC50 = 9.6 nM 8.02 Cytotoxicity against human DLD-1 cells assessed as cell growth inhibition 33333398

Literature References

PubMed DOI Target Context # Activities
23876104 10.1021/np400277m NCI-H23 8
23876104 10.1021/np400277m ADMET 5
33333398 10.1016/j.ejmech.2020.113092 HCT-116 4
33333398 10.1016/j.ejmech.2020.113092 QG-56 3
19457672 10.1016/j.bmc.2009.05.009 HCT-116 2
19457672 10.1016/j.bmc.2009.05.009 MDA-MB-435 2
27487087 10.1021/acs.jnatprod.6b00433 NON-PROTEIN TARGET 2
23876104 10.1021/np400277m NON-PROTEIN TARGET 1
38181652 10.1016/j.ejmech.2023.116081 MDA-MB-435 1
33333398 10.1016/j.ejmech.2020.113092 DLD-1 1
33333398 10.1016/j.ejmech.2020.113092 NCI-H460 1
33333398 10.1016/j.ejmech.2020.113092 Unchecked 1
33333398 10.1016/j.ejmech.2020.113092 DU-145 1
28459574 10.1021/acs.jnatprod.7b00068 NCI-H292 1
28459574 10.1021/acs.jnatprod.7b00068 NCI-H460 1
15217287 10.1021/np030534o HCT-116 1
14640515 10.1021/np030262p DLD-1 1
14640515 10.1021/np030262p NCI-H460 1
14640515 10.1021/np030262p QG-56 1
14640515 10.1021/np030262p HCT-116 1

Data from ChEMBL 36 via Core Engine