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Compound Detail

CHEMBL4856977

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C[C@H]1[C@@H](OCCNCCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856977
Phase Preclinical
Structure Type MOL
InChI Key CYJOFOZKQKUVJA-GVTDTEMJSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

637.8
MW (Da)
5.03
ALogP
11
HBA
1
HBD
104.3
PSA (Ų)
0.29
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55NO10
MW 637.81
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 1.67

Activity Summary

IC50 5 meas. best 6.19
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 6.19 6.19 640.6 1
K562
CHEMBL385
 IC50 6.14 6.14 720.0 1
H322
CHEMBL614573
 IC50 6.1 6.1 790.0 1
HeLa
CHEMBL399
 IC50 6.08 6.08 840.0 1
HepG2
CHEMBL395
 IC50 5.82 5.82 1510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 640.6 nM 6.19 Antiproliferative activity against human RS4-11 cells assessed as cell growth in... 37552639
K562 IC50 = 720.0 nM 6.14 Anticancer activity against human K562 cells assessed as inhibition of cell prol... 34399390
H322 IC50 = 790.0 nM 6.1 Anticancer activity against human H322 cells assessed as inhibition of cell prol... 34399390
HeLa IC50 = 840.0 nM 6.08 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
HepG2 IC50 = 1510.0 nM 5.82 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34399390

Literature References

PubMed DOI Target Context # Activities
34399390 10.1016/j.ejmech.2021.113754 HeLa 1
34399390 10.1016/j.ejmech.2021.113754 K562 1
34399390 10.1016/j.ejmech.2021.113754 HepG2 1
34399390 10.1016/j.ejmech.2021.113754 H322 1
37552639 10.1021/acs.jmedchem.3c00824 RS4-11 1
37552639 10.1021/acs.jmedchem.3c00824 RPMI-8226 1
37552639 10.1021/acs.jmedchem.3c00824 U-266 1
37552639 10.1021/acs.jmedchem.3c00824 PCNA-associated factor 1

Data from ChEMBL 36 via Core Engine