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Compound Detail

CHEMBL276966

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C(=N/NC1=NCCN1)\c1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276966
Phase Preclinical
Structure Type MOL
InChI Key YQZPFRWJOJPMCY-CIAFOILYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.88
ALogP
4
HBA
2
HBD
48.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4
MW 288.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.42 4.42 37800.0 1
HL-60
CHEMBL383
 IC50 4.13 4.13 73500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 37800.0 nM 4.42 Cell cytotoxicity was determined against human ovarian cancer (A2780) cell line 9871638
HL-60 IC50 = 73500.0 nM 4.13 Cell cytotoxicity was determined against human promyelocytic leukemia (HL60) cel... 9871638

Literature References

PubMed DOI Target Context # Activities
9871638 10.1016/s0960-894x(97)10207-4 DNA topoisomerase II 3
9871638 10.1016/s0960-894x(97)10207-4 A2780 1
9871638 10.1016/s0960-894x(97)10207-4 HL-60 1

Data from ChEMBL 36 via Core Engine