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Compound Detail

CHEMBL3318284

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CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318284
Phase Preclinical
Structure Type MOL
InChI Key ZNAYXHSDZPSFLO-UWXUHECCSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

522.7
MW (Da)
3.70
ALogP
6
HBA
6
HBD
138.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O7
MW 522.72
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.19

Activity Summary

IC50 6 meas. best 5.19
Ki 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-lysine methyltransferase KMT5A
CHEMBL1795176
 Ki 5.7 5.7 2000.0 2
N-lysine methyltransferase KMT5A
CHEMBL1795176
 IC50 5.19 5.19 6500.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-lysine methyltransferase KMT5A Ki = 2000.0 nM 5.7 Competitive inhibition of SETD8 (unknown origin) using H4 (1 to 24) as substrate... 25406853
N-lysine methyltransferase KMT5A Ki = 2000.0 nM 5.7 Competitive inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 2... 27994746
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of SETD8 (unknown origin) 25032507
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of SETD8 (unknown origin) using H4 (1 to 24) as substrate assessed as... 25406853
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assesse... 25554733
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 24 residues) ... 27994746
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of SETD8 (unknown origin) using biotinylated-H3 peptide as substrate ... 30735901
N-lysine methyltransferase KMT5A IC50 = 6500.0 nM 5.19 Inhibition of SETD8 (unknown origin) using biotin-labeled histone H4 (1 to 24 re... 27528434

Literature References

PubMed DOI Target Context # Activities
26684286 10.1021/acs.jnatprod.5b00805 NON-PROTEIN TARGET 3
25406853 10.1021/jm501234a N-lysine methyltransferase KMT5A 2
26684286 10.1021/acs.jnatprod.5b00805 Staphylococcus aureus 2
26684286 10.1021/acs.jnatprod.5b00805 Shewanella oneidensis 2
27994746 10.1021/acsmedchemlett.6b00303 N-lysine methyltransferase KMT5A 2
25032507 10.1021/jm500871s N-lysine methyltransferase KMT5A 1
25554733 10.1039/c4md00317a N-lysine methyltransferase KMT5A 1
26684286 10.1021/acs.jnatprod.5b00805 Acetylcholinesterase 1
26684286 10.1021/acs.jnatprod.5b00805 NCI-H1975 1
26684286 10.1021/acs.jnatprod.5b00805 K562 1
26684286 10.1021/acs.jnatprod.5b00805 MCF7 1
30735901 10.1016/j.ejmech.2019.01.069 N-lysine methyltransferase KMT5A 1
27528434 10.1016/j.bmcl.2016.08.004 N-lysine methyltransferase KMT5A 1

Data from ChEMBL 36 via Core Engine