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Compound Detail

CHEMBL4534250

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CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(-c5c(C)ncn(C)c5=O)cnc4Cl)c3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534250
Phase Preclinical
Structure Type MOL
InChI Key ZYIUYTWUXIBOEY-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
5.91
ALogP
9
HBA
2
HBD
97.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19Cl2N7OS
MW 524.44
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 8.85
Ki 1 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 Ki 9.44 9.44 0.4 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 8.85 7.6367 1.4 3
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
MV4-11
CHEMBL613835
 IC50 7.07 7.07 85.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 207.68 ng.hr.mL-1 Rattus norvegicus
AUC 1242.92 ng.hr.mL-1 Rattus norvegicus
CL 84.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 225.0 nM Rattus norvegicus
F 40.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Tmax 3.5 hr Rattus norvegicus
Vd 10.0 L.kg-1 Rattus norvegicus

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 = 0.36 nM 9.44 Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucl... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 1.4 nM 8.85 Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucl... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 23.0 nM 7.64 Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level ... 27563395
Unchecked IC50 = 23.0 nM 7.64 Inhibition of methylation of H3K79 in human MCF-10A cells by fluorescence assay 35014841
MV4-11 IC50 = 85.0 nM 7.07 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 treated ... 27563395
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 384.0 nM 6.42 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 ADMET 9
27563395 10.1021/acsmedchemlett.6b00167 Histone-lysine N-methyltransferase, H3 lysine-79 specific 5
27563395 10.1021/acsmedchemlett.6b00167 MV4-11 1
27563395 10.1021/acsmedchemlett.6b00167 No relevant target 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