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Compound Detail

CHEMBL1641774

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COc1cc2ncnc(Nc3cccc4ccccc34)c2cc1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641774
Phase Preclinical
Structure Type MOL
InChI Key JOWZBACGBVGNGM-UHFFFAOYSA-N
Parent Compound CHEMBL1739237
Active Moiety CHEMBL1739237
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.54
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O2
MW 367.84
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.12 5.12 7650.0 1
HeLa
CHEMBL399
 IC50 5.1 5.1 8019.0 1
SK-OV-3
CHEMBL614925
 IC50 4.78 4.78 16729.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 7650.0 nM 5.12 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 21185195
HeLa IC50 = 8019.0 nM 5.1 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21185195
SK-OV-3 IC50 = 16729.0 nM 4.78 Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay 21185195

Literature References

PubMed DOI Target Context # Activities
21185195 10.1016/j.bmc.2010.11.057 HT-29 5
21185195 10.1016/j.bmc.2010.11.057 Tyrosine-protein kinase JAK2 5
21185195 10.1016/j.bmc.2010.11.057 HeLa 1
21185195 10.1016/j.bmc.2010.11.057 SK-OV-3 1

Data from ChEMBL 36 via Core Engine