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Compound Detail

CHEMBL452709

SAFRAMYCIN A
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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452709
Name SAFRAMYCIN A
Phase Preclinical
Structure Type MOL
InChI Key JNEGMBHBUAJRSX-SHUHUVMISA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

562.6
MW (Da)
-0.15
ALogP
11
HBA
1
HBD
163.2
PSA (Ų)
0.35
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 C29H30N4O8
MW 562.58
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 1.39

Activity Summary

IC50 16 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.4 8.55 0.4 2
DLD-1
CHEMBL614285
 IC50 9.22 9.22 0.6 1
HeLa
CHEMBL399
 IC50 8.97 8.97 1.1 1
Bel-7402
CHEMBL614279
 IC50 8.74 8.74 1.8 1
NCI-H460
CHEMBL396
 IC50 8.68 8.68 2.1 1
KB
CHEMBL398
 IC50 8.65 8.65 2.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.6 8.28 2.5 2
HCT-8
CHEMBL613510
 IC50 8.6 8.6 2.5 1
A2780
CHEMBL614004
 IC50 8.56 8.56 2.8 1
QG-56
CHEMBL612268
 IC50 8.26 8.26 5.5 1
MCF7
CHEMBL387
 IC50 8.19 8.19 6.4 1
DU-145
CHEMBL613508
 IC50 8.1 8.1 8.0 1
KETR3
CHEMBL614637
 IC50 8.02 8.02 9.6 1
A549
CHEMBL392
 IC50 7.39 7.39 40.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.4 nM 9.4 Cytotoxicity against human HCT116 cells after 4 days 14640515
DLD-1 IC50 = 0.6 nM 9.22 Cytotoxicity against human DLD1 cells after 4 days 14640515
HeLa IC50 = 1.06 nM 8.97 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
Bel-7402 IC50 = 1.83 nM 8.74 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NCI-H460 IC50 = 2.1 nM 8.68 Cytotoxicity against human NCI-H460 cells after 4 days 14640515
KB IC50 = 2.23 nM 8.65 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
HCT-8 IC50 = 2.49 nM 8.6 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 2.54 nM 8.6 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 2.75 nM 8.56 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
QG-56 IC50 = 5.5 nM 8.26 Cytotoxicity against human QG56 cells after 4 days 14640515
MCF7 IC50 = 6.39 nM 8.19 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
DU-145 IC50 = 8.0 nM 8.1 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738
KETR3 IC50 = 9.56 nM 8.02 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 10.98 nM 7.96 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 36631738
A549 IC50 = 40.44 nM 7.39 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268

Literature References

PubMed DOI Target Context # Activities
22284268 10.1016/j.ejmech.2012.01.017 NON-PROTEIN TARGET 2
14640515 10.1021/np030262p HCT-116 1
14640515 10.1021/np030262p QG-56 1
14640515 10.1021/np030262p NCI-H460 1
14640515 10.1021/np030262p DLD-1 1
22284268 10.1016/j.ejmech.2012.01.017 HCT-8 1
22284268 10.1016/j.ejmech.2012.01.017 Bel-7402 1
22284268 10.1016/j.ejmech.2012.01.017 KETR3 1
22284268 10.1016/j.ejmech.2012.01.017 A2780 1
22284268 10.1016/j.ejmech.2012.01.017 MCF7 1
22284268 10.1016/j.ejmech.2012.01.017 A549 1
22284268 10.1016/j.ejmech.2012.01.017 HeLa 1
22284268 10.1016/j.ejmech.2012.01.017 KB 1
36631738 10.1021/acs.jnatprod.2c00974 DU-145 1
36631738 10.1021/acs.jnatprod.2c00974 HCT-116 1

Data from ChEMBL 36 via Core Engine