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Compound Detail

CHEMBL3287734

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Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287734
Phase Preclinical
Structure Type MOL
InChI Key RTKDBIDPGKCZJS-KZULUSFZSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.15
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.42

Activity Summary

Ki 3 meas. best 6.75
IC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.75 6.75 176.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 Ki 6.71 6.71 194.0 1
EZH2/SUZ12/EED/RBBP7/RBBP4
CHEMBL3301388
 Ki 6.71 6.71 194.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 6.26 6.26 550.0 1
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 176.0 nM 6.75 Inhibition of EZH2 histone methyltransferase A667G mutant in EZH2/SUZ12/EED/RbAp... 24767850
EZH2/SUZ12/EED/RBBP7/RBBP4 Ki = 194.0 nM 6.71 Competitive inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/... 24767850
Histone-lysine N-methyltransferase EZH2 Ki = 194.0 nM 6.71 Binding affinity to EZH2 (unknown origin) assessed as inhibition constant 35014841
EZH2/SUZ12/EED complex IC50 = 550.0 nM 6.26 Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein ... 24767850
Histone-lysine N-methyltransferase EZH2 IC50 = 550.0 nM 6.26 Inhibition of EZH2 (unknown origin) 35014841

Literature References

PubMed DOI Target Context # Activities
24767850 10.1016/j.bmcl.2014.04.010 Molecular identity unknown 12
24767850 10.1016/j.bmcl.2014.04.010 Pfeiffer 4
24767850 10.1016/j.bmcl.2014.04.010 Histone-lysine N-methyltransferase EZH2 4
24767850 10.1016/j.bmcl.2014.04.010 NON-PROTEIN TARGET 3
24767850 10.1016/j.bmcl.2014.04.010 EZH2/SUZ12/EED complex 2
24767850 10.1016/j.bmcl.2014.04.010 EZH2/SUZ12/EED/RBBP7/RBBP4 2
35014841 10.1021/acs.jmedchem.1c01208 Histone-lysine N-methyltransferase EZH2 2
24767850 10.1016/j.bmcl.2014.04.010 Unchecked 1
24767850 10.1016/j.bmcl.2014.04.010 Daudi 1
24767850 10.1016/j.bmcl.2014.04.010 PC-3 1
24767850 10.1016/j.bmcl.2014.04.010 T98G 1
24767850 10.1016/j.bmcl.2014.04.010 A549 1

Data from ChEMBL 36 via Core Engine