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Compound Detail

CHEMBL3925728

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COc1cc(Nc2ccnc3cc(Cl)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3925728
Phase Preclinical
Structure Type MOL
InChI Key QEQBCGJHTNUEME-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
4.66
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClN2O3
MW 344.80
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 5.17
Kd 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 7.89 7.89 13.0 1
HepG2
CHEMBL395
 IC50 5.17 5.17 6823.0 1
B16-F10
CHEMBL612656
 IC50 5.14 5.14 7218.0 1
HeLa
CHEMBL399
 IC50 5.06 5.06 8647.0 1
MCF7
CHEMBL387
 IC50 5.03 5.03 9271.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 13.0 nM 7.89 Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... 31129055
HepG2 IC50 = 6823.0 nM 5.17 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34455231
B16-F10 IC50 = 7218.0 nM 5.14 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 34455231
HeLa IC50 = 8647.0 nM 5.06 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34455231
MCF7 IC50 = 9271.0 nM 5.03 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34455231

Literature References

PubMed DOI Target Context # Activities
31129055 10.1016/j.bmcl.2019.05.025 Ephrin type-A receptor 1 1
34455231 10.1016/j.bmc.2021.116376 MCF7 1
34455231 10.1016/j.bmc.2021.116376 HeLa 1
34455231 10.1016/j.bmc.2021.116376 HepG2 1
34455231 10.1016/j.bmc.2021.116376 B16-F10 1
32631507 10.1016/j.bmcl.2020.127284 Huh-7 1
32631507 10.1016/j.bmcl.2020.127284 dengue virus type 2 1
31129055 10.1016/j.bmcl.2019.05.025 Tyrosine-protein kinase Fyn 1
31129055 10.1016/j.bmcl.2019.05.025 Ephrin type-A receptor 8 1
27394399 10.1016/j.ejmech.2016.06.033 NON-PROTEIN TARGET 1
31129055 10.1016/j.bmcl.2019.05.025 Epidermal growth factor receptor 1
31129055 10.1016/j.bmcl.2019.05.025 RAF proto-oncogene serine/threonine-protein kinase 1
31129055 10.1016/j.bmcl.2019.05.025 Bone morphogenetic protein receptor type-1B 1
31129055 10.1016/j.bmcl.2019.05.025 Activin receptor type-1 1
31129055 10.1016/j.bmcl.2019.05.025 Unchecked 1
31129055 10.1016/j.bmcl.2019.05.025 Cyclin-G-associated kinase 1
27394399 10.1016/j.ejmech.2016.06.033 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine