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Compound Detail

CHEMBL5428024

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C=C(C=O)[C@@H]1CC[C@]2(C(=O)OCc3cn([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)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 CHEMBL5428024
Phase Preclinical
Structure Type MOL
InChI Key AFFRVJDXJUCOOV-JYIJRTCDSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

882.1
MW (Da)
5.77
ALogP
16
HBA
1
HBD
208.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H67N3O13
MW 882.06
Aromatic Rings 1
Heavy Atoms 63
NP-Likeness 1.88

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.22 6.22 600.0 1
K562
CHEMBL385
 IC50 5.85 5.85 1400.0 1
HCT-116
CHEMBL394
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.785 1600.0 2
CEM-DNR
CHEMBL614547
 IC50 5.8 5.8 1600.0 1
MRC5
CHEMBL614181
 IC50 5.77 5.77 1700.0 1
U2OS
CHEMBL615023
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 5.75 5.75 1800.0 1
BJ
CHEMBL614358
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 600.0 nM 6.22 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
K562 IC50 = 1400.0 nM 5.85 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
CEM-DNR IC50 = 1600.0 nM 5.8 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 1600.0 nM 5.8 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
HCT-116 IC50 = 1600.0 nM 5.8 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 1700.0 nM 5.77 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
U2OS IC50 = 1700.0 nM 5.77 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
MRC5 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
A549 IC50 = 1800.0 nM 5.75 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
BJ IC50 = 1800.0 nM 5.75 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 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 3
36174412 10.1016/j.ejmech.2022.114777 HCT-116 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 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
36174412 10.1016/j.ejmech.2022.114777 HeLa 1

Data from ChEMBL 36 via Core Engine