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Compound Detail

CHEMBL4640631

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CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640631
Phase Preclinical
Structure Type MOL
InChI Key JKCSODVERGVDLT-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.20
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2
MW 336.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

Kd 8 meas. best 6.05
IC50 2 meas. best 5.3
EC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.43 7.43 37.0 1
DNA (cytosine-5)-methyltransferase 3A
CHEMBL3108652
 Kd 6.05 5.9 900.0 6
DNA (cytosine-5)-methyltransferase 3A
CHEMBL3108652
 IC50 5.3 5.175 5000.0 2
DNA
CHEMBL4649922
 Kd 4.7 4.585 20000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 7.1 mL.min-1.g-1 Homo sapiens
CL 51.67 mL.min-1.kg-1 Mus musculus
T1/2 20.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 37.0 nM 7.43 Antitrypanosomal activity against Trypanosoma brucei Lister 427 assessed as para... 36695630
DNA (cytosine-5)-methyltransferase 3A Kd = 900.0 nM 6.05 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A Kd = 900.0 nM 6.05 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A Kd = 1300.0 nM 5.89 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A Kd = 1500.0 nM 5.82 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A Kd = 1500.0 nM 5.82 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A Kd = 1700.0 nM 5.77 Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA comple... 32631516
DNA (cytosine-5)-methyltransferase 3A IC50 = 5000.0 nM 5.3 Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6... 32631516
DNA (cytosine-5)-methyltransferase 3A IC50 = 9000.0 nM 5.05 Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6... 32631516
DNA Kd = 20000.0 nM 4.7 Binding affinity to 5'-6FAM-tagged 30-mer duplex DNA (17 AT bp) (unknown origin)... 32631516
DNA Kd = 34000.0 nM 4.47 Binding affinity to 5'-6FAM-tagged 30-mer duplex DNA (22 AT bp) (unknown origin)... 32631516

Literature References

PubMed DOI Target Context # Activities
32631516 10.1016/j.bmcl.2020.127296 DNA (cytosine-5)-methyltransferase 3A 11
36695630 10.1021/acs.jmedchem.2c01767 ADMET 8
32631516 10.1016/j.bmcl.2020.127296 DNA 2
36695630 10.1021/acs.jmedchem.2c01767 No relevant target 2
36695630 10.1021/acs.jmedchem.2c01767 Cytochrome P450 3A4 2
36695630 10.1021/acs.jmedchem.2c01767 Trypanosoma brucei 1
38581731 10.1016/j.ejmech.2024.116377 HeLa 1

Data from ChEMBL 36 via Core Engine