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Compound Detail

CHEMBL1564869

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O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1564869
Phase Preclinical
Structure Type MOL
InChI Key HPTXLHAHLXOAKV-INIZCTEOSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
2.46
ALogP
3
HBA
2
HBD
90.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O4
MW 334.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.37

Activity Summary

IC50 7 meas. best 6.94
Kd 2 meas. best 4.02
Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.94 6.94 115.0 1
Unchecked
CHEMBL612545
 IC50 6.94 6.94 115.0 2
Orphan methyltransferase M.SssI
CHEMBL4373
 Ki 6.64 6.64 230.0 1
DNA (cytosine-5)-methyltransferase 3B
CHEMBL6095
 IC50 6.05 6.05 900.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 Kd 4.02 4.02 94600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 115.0 nM 6.94 Inhibition of Spiroplasma M.SssI using unmethylated DNA as substrate after 2 hrs... 24328113
DNA (cytosine-5)-methyltransferase 1 IC50 = 115.0 nM 6.94 Inhibition of DNMT (unknown origin) by densitometric analysis 34333394
Unchecked IC50 = 115.0 nM 6.94 Inhibition of recombinant human DNA methyltransferase using DNA as substrate inc... 38823264
Orphan methyltransferase M.SssI Ki = 230.0 nM 6.64 Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18... 22854677
DNA (cytosine-5)-methyltransferase 3B IC50 = 900.0 nM 6.05 Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect ... 32435413
DNA (cytosine-5)-methyltransferase 1 Kd = 94600.0 nM 4.02 Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equili... 38823264
DNA (cytosine-5)-methyltransferase 1 Kd = 94600.0 nM 4.02 Binding affinity to human DNMT1 expressed in Escherichia coli by SPR analysis 38823264

Literature References

PubMed DOI Target Context # Activities
38823264 10.1016/j.ejmech.2024.116538 DNA (cytosine-5)-methyltransferase 1 7
34333394 10.1016/j.bmc.2021.116324 MAP2K3/Myc proto-oncogene protein 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33691794 10.1186/s13148-021-01037-1 A549 4
25801160 10.1016/j.bmc.2015.03.006 MCF7 3
25801160 10.1016/j.bmc.2015.03.006 DNA (cytosine-5)-methyltransferase 1 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.1007/s00044-013-0730-1 ADMET 2
- 10.1007/s00044-013-0730-1 Peritoneal macrophage cell 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1007/s00044-013-0730-1 Mus musculus 2
- 10.1007/s00044-013-0730-1 Splenocyte 2
- 10.1007/s00044-013-0730-1 HCT-8 1
24328113 10.1021/jm401419p DNA (cytosine-5)-methyltransferase 1 1
- 10.1007/s00044-013-0730-1 MDA-MB-435 1
23402879 10.1016/j.bmcl.2013.01.085 DNA (cytosine-5)-methyltransferase 1 1
23030799 10.1021/jm300618u DNA (cytosine-5)-methyltransferase 1 1
22854677 10.1016/j.ejmech.2012.07.024 Orphan methyltransferase M.SssI 1
22854677 10.1016/j.ejmech.2012.07.024 DNA (cytosine-5)-methyltransferase 1 1
21958292 10.1021/jm2010404 DNA (cytosine-5)-methyltransferase 1 1

Data from ChEMBL 36 via Core Engine