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Compound Detail

CHEMBL5434379

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CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434379
Phase Preclinical
Structure Type MOL
InChI Key IKSFXTURSYHHBK-RFGUSUBNSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

767.8
MW (Da)
2.62
ALogP
15
HBA
4
HBD
207.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H49NO14
MW 767.83
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 1.24

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MEL-JUSO
CHEMBL1075501
 IC50 8.1 8.1 8.0 1
U2OS
CHEMBL615023
 IC50 7.92 7.92 12.0 1
K562
CHEMBL385
 IC50 7.77 7.6725 17.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MEL-JUSO IC50 = 8.0 nM 8.1 Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue... 37561481
U2OS IC50 = 12.0 nM 7.92 Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via... 37561481
K562 IC50 = 17.0 nM 7.77 Cytotoxicity against human K562 cells overexpressing ABCG2 incubated for 2 hrs f... 39088428
K562 IC50 = 19.0 nM 7.72 Cytotoxicity against human K562 cells incubated for 2 hrs followed by compound w... 39088428
K562 IC50 = 20.0 nM 7.7 Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via... 37561481
K562 IC50 = 32.0 nM 7.5 Cytotoxicity against human K562 cells overexpressing ABCB1 incubated for 2 hrs f... 39088428

Literature References

PubMed DOI Target Context # Activities
39088428 10.1021/acs.jmedchem.4c00614 ADMET 7
39088428 10.1021/acs.jmedchem.4c00614 K562 5
37561481 10.1021/acs.jmedchem.3c00853 K562 4
37561481 10.1021/acs.jmedchem.3c00853 MEL-JUSO 1
37561481 10.1021/acs.jmedchem.3c00853 U2OS 1
39088428 10.1021/acs.jmedchem.4c00614 dsDNA 1

Data from ChEMBL 36 via Core Engine