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Compound Detail

CHEMBL499593

CHETOMIN
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CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499593
Name CHETOMIN
Phase Preclinical
Structure Type MOL
InChI Key ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

710.9
MW (Da)
1.87
ALogP
12
HBA
3
HBD
138.7
PSA (Ų)
0.33
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 C31H30N6O6S4
MW 710.89
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 1.53

Activity Summary

IC50 5 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SUV39H1
CHEMBL1795118
 IC50 7.18 7.18 66.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.77 6.77 170.0 1
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha
CHEMBL3885588
 IC50 6.27 6.27 540.0 1
HeLa
CHEMBL399
 IC50 5.62 5.62 2400.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SUV39H1 IC50 = 66.0 nM 7.18 Inhibition of SUV39H1 22975593
Histone-lysine N-methyltransferase EHMT2 IC50 = 170.0 nM 6.77 Inhibition of G9a 22975593
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha IC50 = 540.0 nM 6.27 Inhibition of HIF-1alpha/p300 protein-protein interaction in human cells after 2... 30819620
HeLa IC50 = 2400.0 nM 5.62 Cytotoxicity against human HeLa cells assessed as inhibition of cell viability b... 38888514
A549 IC50 = 3500.0 nM 5.46 Cytotoxicity against human A549 cells assessed as inhibition of cell viability b... 38888514

Literature References

PubMed DOI Target Context # Activities
26125976 10.1021/np5007235 No relevant target 3
23706268 10.1016/j.bmc.2013.03.068 U-251 2
23706268 10.1016/j.bmc.2013.03.068 GAMG 2
23706268 10.1016/j.bmc.2013.03.068 Molecular identity unknown 2
14738397 10.1021/np0302201 NON-PROTEIN TARGET 2
26125976 10.1021/np5007235 Aspergillus niger 1
38888514 10.1021/acs.jnatprod.4c00215 HeLa 1
38888514 10.1021/acs.jnatprod.4c00215 A549 1
30819620 10.1016/j.bmc.2019.01.042 Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha 1
26125976 10.1021/np5007235 Bacillus subtilis 1
26125976 10.1021/np5007235 Escherichia coli 1
26125976 10.1021/np5007235 Candida albicans 1
26125976 10.1021/np5007235 Fusarium graminearum 1
26125976 10.1021/np5007235 Fusarium oxysporum f. sp. vasinfectum 1
26125976 10.1021/np5007235 Saccharomyces cerevisiae 1
23706268 10.1016/j.bmc.2013.03.068 Unchecked 1
23706268 10.1016/j.bmc.2013.03.068 U-87 MG 1
22975593 10.1016/j.ejmech.2012.08.010 Histone-lysine N-methyltransferase EHMT2 1
22975593 10.1016/j.ejmech.2012.08.010 Histone-lysine N-methyltransferase SUV39H1 1

Data from ChEMBL 36 via Core Engine