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Compound Detail

CHEMBL2234947

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Cc1cc2oc(N)c(/C=N/NCCO)c(=O)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2234947
Phase Preclinical
Structure Type MOL
InChI Key QHJVAVLVOWRUTE-REZTVBANSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
0.91
ALogP
6
HBA
3
HBD
100.8
PSA (Ų)
0.44
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 C14H17N3O3
MW 275.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.63 4.63 23500.0 1
NALM-6
CHEMBL614187
 IC50 4.18 4.18 65300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 23500.0 nM 4.63 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as reduction in ce... -
NALM-6 IC50 = 65300.0 nM 4.18 Cytotoxicity against Homo sapiens (human) NALM6 cells assessed as reduction in c... -

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