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Compound Detail

CHEMBL463071

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COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)C(C)c1ccc(CC(C)C)cc1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463071
Phase Preclinical
Structure Type MOL
InChI Key WDEUDJCCUFGLQZ-OLLYWZFCSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
5.50
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.19
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 C26H36ClN2O6P
MW 539.01
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.45

Activity Summary

IC50 9 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14000.0 1
HeLa
CHEMBL399
 IC50 4.82 4.82 15000.0 1
NCI-H460
CHEMBL396
 IC50 4.72 4.72 19000.0 1
SW-620
CHEMBL612262
 IC50 4.68 4.68 21000.0 1
ADMET
CHEMBL612558
 IC50 4.68 4.68 21000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.32 4.32 48000.0 1
L1210
CHEMBL386
 IC50 4.19 4.19 64000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 13000.0 nM 4.89 Cytostatic activity against human MIAPaCa2 cells after 72 hrs by MTT assay 18485540
MCF7 IC50 = 14000.0 nM 4.85 Cytostatic activity against human MCF7 cells after 72 hrs by MTT assay 18485540
HeLa IC50 = 15000.0 nM 4.82 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 18485540
NCI-H460 IC50 = 19000.0 nM 4.72 Cytostatic activity against human H460 cells after 72 hrs by MTT assay 18485540
SW-620 IC50 = 21000.0 nM 4.68 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 18485540
ADMET IC50 = 21000.0 nM 4.68 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 18485540
NON-PROTEIN TARGET IC50 = 48000.0 nM 4.32 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 18485540
L1210 IC50 = 64000.0 nM 4.19 Cytostatic activity against mouse L1210 cells after 48 hrs by MTT assay 18485540
CCRF-CEM IC50 = 90000.0 nM 4.05 Cytostatic activity against human CEM 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 NCI-H460 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 CCRF-CEM 1
18485540 10.1016/j.ejmech.2008.03.037 L1210 1
18485540 10.1016/j.ejmech.2008.03.037 NON-PROTEIN TARGET 1
18485540 10.1016/j.ejmech.2008.03.037 SW-620 1
18485540 10.1016/j.ejmech.2008.03.037 MIA PaCa-2 1
18485540 10.1016/j.ejmech.2008.03.037 MCF7 1

Data from ChEMBL 36 via Core Engine