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Compound Detail

CHEMBL2234946

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Nc1oc2ccccc2c(=O)c1/C=N/NCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2234946
Phase Preclinical
Structure Type MOL
InChI Key PNKRQAUWDUBWPR-VIZOYTHASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
0.29
ALogP
6
HBA
3
HBD
100.8
PSA (Ų)
0.41
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 C12H13N3O3
MW 247.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 4.38 4.38 42100.0 1
HL-60
CHEMBL383
 IC50 4.31 4.31 48500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 42100.0 nM 4.38 Cytotoxicity against Homo sapiens (human) NALM6 cells assessed as reduction in c... -
HL-60 IC50 = 48500.0 nM 4.31 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as reduction in ce... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9703-4 HL-60 1
- 10.1007/s00044-011-9703-4 NALM-6 1

Data from ChEMBL 36 via Core Engine