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Compound Detail

CHEMBL4874311

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COc1ccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874311
Phase Preclinical
Structure Type MOL
InChI Key YXMHGFPLGFZHCN-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
6.94
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H26N4O2
MW 510.60
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.32

Activity Summary

IC50 5 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.83 4.83 14620.0 1
KB
CHEMBL398
 IC50 4.78 4.78 16700.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18250.0 1
MCF7
CHEMBL387
 IC50 4.66 4.66 21830.0 1
HEK293
CHEMBL614818
 IC50 4.13 4.13 73440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 14620.0 nM 4.83 Cytotoxicity against human HepG2 cells assessed as cell viability measured by MT... 33895275
KB IC50 = 16700.0 nM 4.78 Cytotoxicity against human KB cells assessed as cell viability measured by MTT a... 33895275
Unchecked IC50 = 18250.0 nM 4.74 Cytotoxicity against human Lu1 cells assessed as cell viability measured by MTT ... 33895275
MCF7 IC50 = 21830.0 nM 4.66 Cytotoxicity against human MCF7 cells assessed as cell viability measured by MTT... 33895275
HEK293 IC50 = 73440.0 nM 4.13 Cytotoxicity against human HEK293 cells assessed as cell viability measured by M... 33895275

Literature References

PubMed DOI Target Context # Activities
33895275 10.1016/j.bmcl.2021.128054 KB 1
33895275 10.1016/j.bmcl.2021.128054 HepG2 1
33895275 10.1016/j.bmcl.2021.128054 Unchecked 1
33895275 10.1016/j.bmcl.2021.128054 MCF7 1
33895275 10.1016/j.bmcl.2021.128054 HEK293 1
33895275 10.1016/j.bmcl.2021.128054 Staphylococcus aureus 1
33895275 10.1016/j.bmcl.2021.128054 Bacillus subtilis 1
33895275 10.1016/j.bmcl.2021.128054 Limosilactobacillus fermentum 1
33895275 10.1016/j.bmcl.2021.128054 Escherichia 1
33895275 10.1016/j.bmcl.2021.128054 Pseudomonas aeruginosa 1
33895275 10.1016/j.bmcl.2021.128054 Salmonella enterica 1
33895275 10.1016/j.bmcl.2021.128054 Candida albicans 1

Data from ChEMBL 36 via Core Engine