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Compound Detail

CHEMBL416315

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O=C1c2ccccc2N=C[C@@H]2CCCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416315
Phase Preclinical
Structure Type MOL
InChI Key WKJBLXPYIDVHST-VIFPVBQESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
2.01
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O
MW 200.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.42 4.42 38000.0 1
CH1
CHEMBL614455
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 38000.0 nM 4.42 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403
CH1 IC50 = 42000.0 nM 4.38 Tested for cytotoxicity against CH1 human ovarian cells 10354403

Literature References

PubMed DOI Target Context # Activities
10354403 10.1021/jm981117p Calf thymus DNA 3
10354403 10.1021/jm981117p L1210 1
10354403 10.1021/jm981117p ADMET 1
10354403 10.1021/jm981117p CH1 1

Data from ChEMBL 36 via Core Engine