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Compound Detail

CHEMBL4211170

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C/C=C1/C[N+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)[C@H]4CC(C)=O)C[C@H]1[C@H]3C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211170
Phase Preclinical
Structure Type MOL
InChI Key BSQNMZGZWKLYAO-AOJBTMNJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

729.9
MW (Da)
6.47
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H53N4O5+
MW 729.94
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 1.34

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1200.0 nM 5.92 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 30169038
MCF7 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay 30169038

Literature References

PubMed DOI Target Context # Activities
30169038 10.1021/acs.jnatprod.8b00191 A549 1
30169038 10.1021/acs.jnatprod.8b00191 MCF7 1

Data from ChEMBL 36 via Core Engine