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Compound Detail

CHEMBL335927

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CCn1nc2c(c1C)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335927
Phase Preclinical
Structure Type MOL
InChI Key RZGTWNSOMRBOCU-VIFPVBQESA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.53
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.74
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 C12H16N4O
MW 232.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.74

Activity Summary

IC50 6 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.22 5.1225 6000.0 4
LoVo
CHEMBL614721
 IC50 5.22 5.02 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 6000.0 nM 5.22 Tested in vitro for inhibition after 144 hr against human colon carcinoma LoVo/D... 7996544
L1210 IC50 = 6000.0 nM 5.22 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 6000.0 nM 5.22 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 7000.0 nM 5.16 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 13000.0 nM 4.89 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
LoVo IC50 = 15000.0 nM 4.82 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 L1210 4
7996544 10.1021/jm00051a009 Unchecked 3
7996544 10.1021/jm00051a009 LoVo 2

Data from ChEMBL 36 via Core Engine