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

CHEMBL3597227

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
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597227
Phase Preclinical
Structure Type MOL
InChI Key YYPUPUIPWFVVHP-XHZKZCMDSA-M
Parent Compound CHEMBL3598289
Active Moiety CHEMBL3598289
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

860.0
MW (Da)
8.16
ALogP
15
HBA
4
HBD
227.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
34
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H70FN5NaO11P
MW 882.00
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 0.57

Activity Summary

IC50 8 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.46 4.3567 35000.0 3
MCF7
CHEMBL387
 IC50 4.35 4.35 45000.0 1
HL-60
CHEMBL383
 IC50 4.19 4.145 65000.0 2
K562
CHEMBL385
 IC50 4.12 4.12 75000.0 1
ZR-75-1
CHEMBL614393
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Antiproliferative activity against human KG1 cells assessed as cell growth inhib... 25960323
NON-PROTEIN TARGET IC50 = 45000.0 nM 4.35 Antiproliferative activity against human M-HeLa cells assessed as cell growth in... 25960323
MCF7 IC50 = 45000.0 nM 4.35 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 25960323
NON-PROTEIN TARGET IC50 = 55000.0 nM 4.26 Antiproliferative activity against human SK-UT-1B cells assessed as cell growth ... 25960323
HL-60 IC50 = 65000.0 nM 4.19 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 25960323
ZR-75-1 IC50 = 75000.0 nM 4.12 Antiproliferative activity against human ZR-75-1 cells assessed as cell growth i... 25960323
K562 IC50 = 75000.0 nM 4.12 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 25960323
HL-60 IC50 = 80000.0 nM 4.1 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 25960323

Literature References

PubMed DOI Target Context # Activities
25960323 10.1016/j.bmc.2015.04.059 NON-PROTEIN TARGET 7
25960323 10.1016/j.bmc.2015.04.059 Rattus norvegicus 3
25960323 10.1016/j.bmc.2015.04.059 HL-60 2
25960323 10.1016/j.bmc.2015.04.059 ZR-75-1 2
25960323 10.1016/j.bmc.2015.04.059 MCF7 2
25960323 10.1016/j.bmc.2015.04.059 K562 2
25960323 10.1016/j.bmc.2015.04.059 Raji 1

Data from ChEMBL 36 via Core Engine