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Compound Detail

CHEMBL301239

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CO[C@@H]1Nc2ncccc2C(=O)N2CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301239
Phase Preclinical
Structure Type MOL
InChI Key JCFIWBJSFAROSG-ONGXEEELSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
1.08
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O2
MW 233.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.89 4.89 13000.0 1
CH1
CHEMBL614455
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 13000.0 nM 4.89 Tested for cytotoxicity against L1210 mouse Leukemia cell 10354403
CH1 IC50 = 43000.0 nM 4.37 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