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Compound Detail

CHEMBL4590355

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CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5c(c4)ncn5C)c3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590355
Phase Preclinical
Structure Type MOL
InChI Key RQVLGMREYUFLPQ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
5.59
ALogP
9
HBA
2
HBD
94.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N8O
MW 476.54
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 9.4
Ki 1 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 Ki 10.1 10.1 0.1 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 9.4 8.2675 0.4 4
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
MV4-11
CHEMBL613835
 IC50 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 0.08 nM 10.1 Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucl... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 0.4 nM 9.4 Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucl... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 0.4 nM 9.4 Inhibition of DOT1L (unknown origin) 35014841
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 16.0 nM 7.8 Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level ... 27563395
Unchecked IC50 = 16.0 nM 7.8 Inhibition of methylation of H3K79 in human MCF-10A cells by fluorescence assay 35014841
MV4-11 IC50 = 128.0 nM 6.89 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 treated ... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 340.0 nM 6.47 Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene ... 27563395

Literature References

PubMed DOI Target Context # Activities
27563395 10.1021/acsmedchemlett.6b00167 Histone-lysine N-methyltransferase, H3 lysine-79 specific 5
27563395 10.1021/acsmedchemlett.6b00167 MV4-11 1
35014841 10.1021/acs.jmedchem.1c01208 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
35014841 10.1021/acs.jmedchem.1c01208 Unchecked 1

Data from ChEMBL 36 via Core Engine