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Compound Detail

CHEMBL2011863

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COC(=O)c1ccc2[nH]cc(C3(c4c[nH]c5ccc(C(=O)OC)cc45)C(=O)Nc4ccccc43)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011863
Phase Preclinical
Structure Type MOL
InChI Key DVLOUXVTIFPEAN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.51
ALogP
5
HBA
3
HBD
113.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H21N3O5
MW 479.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.12 6.12 750.0 1
SK-N-SH
CHEMBL614924
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 750.0 nM 6.12 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22386528
SK-N-SH IC50 = 980.0 nM 6.01 Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay 22386528

Literature References

PubMed DOI Target Context # Activities
22386528 10.1016/j.bmcl.2012.02.011 MDA-MB-231 1
22386528 10.1016/j.bmcl.2012.02.011 SK-N-SH 1
22386528 10.1016/j.bmcl.2012.02.011 A549 1
22386528 10.1016/j.bmcl.2012.02.011 MRC5 1

Data from ChEMBL 36 via Core Engine