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Compound Detail

CHEMBL1641778

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COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641778
Phase Preclinical
Structure Type MOL
InChI Key TWXVUTJMKZONAV-UHFFFAOYSA-N
Parent Compound CHEMBL1739090
Active Moiety CHEMBL1739090
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
3.70
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.80
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 C17H18ClN3O2
MW 331.80
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.92

Activity Summary

IC50 3 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.24 4.24 57865.0 1
SK-OV-3
CHEMBL614925
 IC50 4.04 4.04 91901.0 1
HeLa
CHEMBL399
 IC50 4.0 4.0 99547.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 57865.0 nM 4.24 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 21185195
SK-OV-3 IC50 = 91901.0 nM 4.04 Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay 21185195
HeLa IC50 = 99547.0 nM 4.0 Cytotoxicity against human HeLa 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 HT-29 1
21185195 10.1016/j.bmc.2010.11.057 SK-OV-3 1
21185195 10.1016/j.bmc.2010.11.057 HeLa 1

Data from ChEMBL 36 via Core Engine