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Compound Detail

CHEMBL1641775

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COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641775
Phase Preclinical
Structure Type MOL
InChI Key MJLLZROGIFJFJJ-UHFFFAOYSA-N
Parent Compound CHEMBL127907
Active Moiety CHEMBL127907
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.10
ALogP
6
HBA
2
HBD
76.5
PSA (Ų)
0.77
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 C16H16ClN3O3
MW 333.78
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.43 4.43 37476.0 1
HeLa
CHEMBL399
 IC50 4.36 4.36 43946.0 1
HT-29
CHEMBL384
 IC50 4.22 4.22 59718.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 37476.0 nM 4.43 Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay 21185195
HeLa IC50 = 43946.0 nM 4.36 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21185195
HT-29 IC50 = 59718.0 nM 4.22 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 21185195

Literature References

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

Data from ChEMBL 36 via Core Engine