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Compound Detail

CHEMBL5440337

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C=C(C=O)[C@@H]1CC[C@]2(C(=O)OCc3cn([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440337
Phase Preclinical
Structure Type MOL
InChI Key MRMBASRUNMLPHQ-FQETXPGZSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

713.9
MW (Da)
3.49
ALogP
12
HBA
5
HBD
184.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H59N3O9
MW 713.91
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 2.16

Activity Summary

IC50 5 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.34 5.34 4600.0 1
K562
CHEMBL385
 IC50 4.68 4.68 21000.0 1
HCT-116
CHEMBL394
 IC50 4.42 4.42 38000.0 1
Unchecked
CHEMBL612545
 IC50 4.39 4.39 41000.0 1
U2OS
CHEMBL615023
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4600.0 nM 5.34 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
K562 IC50 = 21000.0 nM 4.68 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
HCT-116 IC50 = 38000.0 nM 4.42 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 41000.0 nM 4.39 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
U2OS IC50 = 50000.0 nM 4.3 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 ADMET 12
36174412 10.1016/j.ejmech.2022.114777 No relevant target 4
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1

Data from ChEMBL 36 via Core Engine