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Compound Detail

CHEMBL418651

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O=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418651
Phase Preclinical
Structure Type MOL
InChI Key LJQHROIYHMPJHS-QMMMGPOBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
1.74
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.70
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 C13H12N2O3
MW 244.25
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.52

Activity Summary

IC50 3 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.58 6.58 260.0 1
L1210
CHEMBL386
 IC50 5.82 5.82 1500.0 1
ADMET
CHEMBL612558
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 260.0 nM 6.58 Tested for cytotoxicity against CH1 human ovarian cells 10354403
L1210 IC50 = 1500.0 nM 5.82 Tested for cytotoxicity against L1210 Leukemia cell 10354403
ADMET IC50 = 1900.0 nM 5.72 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 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