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Compound Detail

CHEMBL5191050

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Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191050
Phase Preclinical
Structure Type MOL
InChI Key MNRSVIIRRAFASZ-YFPVXSAQSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

634.6
MW (Da)
-3.20
ALogP
18
HBA
9
HBD
305.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N10O9
MW 634.65
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 1.12

Activity Summary

IC50 10 meas. best 5.92
Kd 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.92 5.3089 1200.0 9
DNA (cytosine-5)-methyltransferase 3B
CHEMBL6095
 IC50 5.18 5.18 6600.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 Kd 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 1200.0 nM 5.92 Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assesse... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 3500.0 nM 5.46 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 4000.0 nM 5.4 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 5100.0 nM 5.29 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 5400.0 nM 5.27 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 6100.0 nM 5.21 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 3B IC50 = 6600.0 nM 5.18 Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 6700.0 nM 5.17 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 Kd = 7300.0 nM 5.14 Binding affinity to human C-terminal domain DNMT1 catalytic domain (446 to 1616 ... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 8700.0 nM 5.06 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 10100.0 nM 5.0 Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residu... 35324190

Literature References

PubMed DOI Target Context # Activities
35324190 10.1021/acs.jmedchem.1c01869 DNA (cytosine-5)-methyltransferase 1 10
35324190 10.1021/acs.jmedchem.1c01869 DNA (cytosine-5)-methyltransferase 3B 1
35324190 10.1021/acs.jmedchem.1c01869 Unchecked 1

Data from ChEMBL 36 via Core Engine