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

CHEMBL460116

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
COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)C(C)c1cccc(Oc2ccccc2)c1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460116
Phase Preclinical
Structure Type MOL
InChI Key XOIDXLZRHMJVKC-PNXWVTGRSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

575.0
MW (Da)
6.10
ALogP
7
HBA
2
HBD
112.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN2O7P
MW 575.00
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.58

Activity Summary

IC50 9 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 5.3 5.3 5000.0 1
HeLa
CHEMBL399
 IC50 5.22 5.22 6000.0 1
SW-620
CHEMBL612262
 IC50 5.16 5.16 7000.0 1
MCF7
CHEMBL387
 IC50 4.92 4.92 12000.0 1
NCI-H460
CHEMBL396
 IC50 4.89 4.89 13000.0 1
ADMET
CHEMBL612558
 IC50 4.7 4.7 20000.0 1
L1210
CHEMBL386
 IC50 4.62 4.62 24000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.42 4.42 38000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 5000.0 nM 5.3 Cytostatic activity against human MIAPaCa2 cells after 72 hrs by MTT assay 18485540
HeLa IC50 = 6000.0 nM 5.22 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 18485540
SW-620 IC50 = 7000.0 nM 5.16 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 18485540
MCF7 IC50 = 12000.0 nM 4.92 Cytostatic activity against human MCF7 cells after 72 hrs by MTT assay 18485540
NCI-H460 IC50 = 13000.0 nM 4.89 Cytostatic activity against human H460 cells after 72 hrs by MTT assay 18485540
ADMET IC50 = 20000.0 nM 4.7 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 18485540
L1210 IC50 = 24000.0 nM 4.62 Cytostatic activity against mouse L1210 cells after 48 hrs by MTT assay 18485540
CCRF-CEM IC50 = 38000.0 nM 4.42 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 18485540
NON-PROTEIN TARGET IC50 = 39000.0 nM 4.41 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 18485540

Literature References

PubMed DOI Target Context # Activities
18485540 10.1016/j.ejmech.2008.03.037 Coxsackievirus B4 2
18485540 10.1016/j.ejmech.2008.03.037 Vesicular stomatitis virus 2
18485540 10.1016/j.ejmech.2008.03.037 Human immunodeficiency virus 2 1
18485540 10.1016/j.ejmech.2008.03.037 Respiratory syncytial virus 1
18485540 10.1016/j.ejmech.2008.03.037 Mammalian orthoreovirus 1 1
18485540 10.1016/j.ejmech.2008.03.037 Human respirovirus 3 1
18485540 10.1016/j.ejmech.2008.03.037 Cytomegalovirus 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 3 1
18485540 10.1016/j.ejmech.2008.03.037 Vaccinia virus 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 2 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 1 1
18485540 10.1016/j.ejmech.2008.03.037 MCF7 1
18485540 10.1016/j.ejmech.2008.03.037 Human immunodeficiency virus 1 1
18485540 10.1016/j.ejmech.2008.03.037 ADMET 1
18485540 10.1016/j.ejmech.2008.03.037 L1210 1
18485540 10.1016/j.ejmech.2008.03.037 SW-620 1
18485540 10.1016/j.ejmech.2008.03.037 CCRF-CEM 1
18485540 10.1016/j.ejmech.2008.03.037 NCI-H460 1
18485540 10.1016/j.ejmech.2008.03.037 HeLa 1
18485540 10.1016/j.ejmech.2008.03.037 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine