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Compound Detail

CHEMBL256714

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256714
Phase Preclinical
Structure Type MOL
InChI Key KSOLLEOAZBEHEI-AMVVHIIESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
4.02
ALogP
8
HBA
1
HBD
103.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O5
MW 495.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.82 7.82 15.0 1
HT-29
CHEMBL384
 IC50 7.77 7.115 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 15.0 nM 7.82 Antiproliferative activity against human H460 cells after 1 hr of drug exposure ... 18424133
HT-29 IC50 = 17.0 nM 7.77 Antiproliferative activity against human HT29 cells after 1 hr of drug exposure ... 18424133
HT-29 IC50 = 350.0 nM 6.46 Antiproliferative activity against BCRP overexpressing mitoxantrone-resistant hu... 18424133

Literature References

PubMed DOI Target Context # Activities
18424133 10.1016/j.bmcl.2008.03.074 MKN-28 6
18424133 10.1016/j.bmcl.2008.03.074 Mus musculus 6
18424133 10.1016/j.bmcl.2008.03.074 HT-29 3
18424133 10.1016/j.bmcl.2008.03.074 NCI-H460 1

Data from ChEMBL 36 via Core Engine