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Compound Detail

CHEMBL4538858

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Cc1cc(C#N)ccc1NC(=O)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538858
Phase Preclinical
Structure Type MOL
InChI Key QMKIFLALGCXPEF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
3.37
ALogP
4
HBA
2
HBD
86.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O2
MW 303.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.64

Activity Summary

IC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 6.64 6.64 230.0 1
Jurkat
CHEMBL397
 IC50 6.57 6.57 270.0 1
HL-60
CHEMBL383
 IC50 6.15 6.15 710.0 1
KG-1
CHEMBL612264
 IC50 5.49 5.49 3240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 230.0 nM 6.64 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Jurkat IC50 = 270.0 nM 6.57 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
HL-60 IC50 = 710.0 nM 6.15 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 3240.0 nM 5.49 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1

Data from ChEMBL 36 via Core Engine