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Compound Detail

CHEMBL137603

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Cc1nn(Cc2ccccc2)c2c1N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137603
Phase Preclinical
Structure Type MOL
InChI Key ANKRIMAFOIEJKQ-AWEZNQCLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.56
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.69

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.7 4.7 20000.0 1
LoVo
CHEMBL614721
 IC50 4.42 4.38 38000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 20000.0 nM 4.7 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
LoVo IC50 = 38000.0 nM 4.42 Tested in vitro for inhibition after 144 hr against human colon carcinoma LoVo/D... 7996544
LoVo IC50 = 46000.0 nM 4.34 Tested in vitro for inhibition after 144 hr exposure against human colon carcino... 7996544

Literature References

PubMed DOI Target Context # Activities
7996544 10.1021/jm00051a009 LoVo 2
7996544 10.1021/jm00051a009 L1210 1
7996544 10.1021/jm00051a009 Unchecked 1

Data from ChEMBL 36 via Core Engine