Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5395805

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(C)[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)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395805
Phase Preclinical
Structure Type MOL
InChI Key PXMXWYJSPZRFLO-FJSAPCHFSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

734.0
MW (Da)
4.46
ALogP
12
HBA
4
HBD
172.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H59N5O7
MW 733.95
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 1.94

Activity Summary

IC50 9 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.09 5.09 8100.0 1
K562
CHEMBL385
 IC50 4.72 4.72 19000.0 1
CEM-DNR
CHEMBL614547
 IC50 4.72 4.72 19000.0 1
U2OS
CHEMBL615023
 IC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.615 21000.0 2
HCT-116
CHEMBL394
 IC50 4.52 4.52 30000.0 1
A549
CHEMBL392
 IC50 4.42 4.42 38000.0 1
BJ
CHEMBL614358
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 8100.0 nM 5.09 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 19000.0 nM 4.72 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
K562 IC50 = 19000.0 nM 4.72 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
U2OS IC50 = 20000.0 nM 4.7 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 21000.0 nM 4.68 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
Unchecked IC50 = 28000.0 nM 4.55 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
HCT-116 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
A549 IC50 = 38000.0 nM 4.42 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
BJ IC50 = 42000.0 nM 4.38 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 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