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Compound Detail

CHEMBL5269562

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O=C(Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccccc34)cc2)cc1)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269562
Phase Preclinical
Structure Type MOL
InChI Key IYMVVPRGHKLCCF-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
6.98
ALogP
5
HBA
3
HBD
92.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24N4O3
MW 488.55
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.98

Activity Summary

IC50 13 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.52 6.285 300.0 2
MDA-MB-231
CHEMBL400
 IC50 6.52 6.285 300.0 2
KG-1
CHEMBL612264
 IC50 6.52 6.52 300.0 2
U-937
CHEMBL612794
 IC50 6.52 6.46 300.0 2
Raji
CHEMBL614628
 IC50 6.52 6.46 300.0 2
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1
DNA (cytosine-5)-methyltransferase 3A
CHEMBL1992
 IC50 4.77 4.77 17000.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human PC-3 cells 34655985
KG-1 IC50 = 300.0 nM 6.52 Cytotoxicity against human KG-1 cells 34655985
U-937 IC50 = 300.0 nM 6.52 Cytotoxicity against human U-937 cells 34655985
Raji IC50 = 300.0 nM 6.52 Cytotoxicity against human Raji cells 34655985
MDA-MB-231 IC50 = 300.0 nM 6.52 Cytotoxicity against human MDA-MB-231 cells 34655985
KG-1 IC50 = 300.0 nM 6.52 Antiproliferative activity against human KG-1 cells assessed as reduction cell v... 34052677
U-937 IC50 = 400.0 nM 6.4 Antiproliferative activity against human U-937 cells assessed as reduction cell ... 34052677
Raji IC50 = 400.0 nM 6.4 Antiproliferative activity against human Raji cells assessed as reduction cell v... 34052677
PC-3 IC50 = 900.0 nM 6.05 Antiproliferative activity against human PC-3 cells assessed as reduction cell v... 34052677
MDA-MB-231 IC50 = 900.0 nM 6.05 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 34052677
Unchecked IC50 = 2400.0 nM 5.62 Antiproliferative activity against human RPMI cells assessed as reduction cell v... 34052677
DNA (cytosine-5)-methyltransferase 3A IC50 = 17000.0 nM 4.77 Inhibition of human recombinant DNMT3A (214 to 912 residues)expressed in Sf9 ins... 34052677
DNA (cytosine-5)-methyltransferase 1 IC50 = 67000.0 nM 4.17 Inhibition of human recombinant full-length N-terminal GST tagged DNMT1 (2 to 16... 34052677

Literature References

PubMed DOI Target Context # Activities
34655985 10.1016/j.ejmech.2021.113865 PC-3 1
34655985 10.1016/j.ejmech.2021.113865 KG-1 1
34655985 10.1016/j.ejmech.2021.113865 U-937 1
34655985 10.1016/j.ejmech.2021.113865 Raji 1
34655985 10.1016/j.ejmech.2021.113865 MDA-MB-231 1
34052677 10.1016/j.ejmech.2021.113555 KG-1 1
34052677 10.1016/j.ejmech.2021.113555 U-937 1
34052677 10.1016/j.ejmech.2021.113555 Raji 1
34052677 10.1016/j.ejmech.2021.113555 PC-3 1
34052677 10.1016/j.ejmech.2021.113555 MDA-MB-231 1
34052677 10.1016/j.ejmech.2021.113555 Unchecked 1
34052677 10.1016/j.ejmech.2021.113555 DNA (cytosine-5)-methyltransferase 1 1
34052677 10.1016/j.ejmech.2021.113555 DNA (cytosine-5)-methyltransferase 3A 1

Data from ChEMBL 36 via Core Engine