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Compound Detail

CHEMBL137702

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C/C=C1/CC2C(OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137702
Phase Preclinical
Structure Type MOL
InChI Key DTARYDCAZYTQPA-YHYXMXQVSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.26
ALogP
5
HBA
1
HBD
60.0
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 C17H22N2O4
MW 318.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.01

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 8.4 8.225 4.0 2
L1210
CHEMBL386
 IC50 7.92 7.87 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 4.0 nM 8.4 Tested in vitro for inhibition after 144 hr against human colon carcinoma LoVo/D... 7996544
LoVo IC50 = 9.0 nM 8.05 Tested in vitro for inhibition after 144 hr exposure against human colon carcino... 7996544
L1210 IC50 = 12.0 nM 7.92 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 15.0 nM 7.82 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544

Literature References

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

Data from ChEMBL 36 via Core Engine