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Compound Detail

CHEMBL137629

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COc1ccc(Cn2nc3c(c2C)N=C[C@@H]2CCCN2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137629
Phase Preclinical
Structure Type MOL
InChI Key NHFCMMBFJMHZBA-AWEZNQCLSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.57
ALogP
5
HBA
0
HBD
59.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O2
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.52 5.105 3000.0 4
LoVo
CHEMBL614721
 IC50 4.5 4.41 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3000.0 nM 5.52 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 = 11000.0 nM 4.96 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 19000.0 nM 4.72 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
LoVo IC50 = 32000.0 nM 4.5 Tested in vitro for inhibition after 144 hr against human colon carcinoma LoVo/D... 7996544
LoVo IC50 = 48400.0 nM 4.32 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