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Compound Detail

CHEMBL460327

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COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460327
Phase Preclinical
Structure Type MOL
InChI Key OTQAHJTYEYAKOQ-ILFFZRJBSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

587.0
MW (Da)
5.54
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.11
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 C29H32ClN2O7P
MW 587.01
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.85 4.85 14000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.85 4.85 14000.0 1
SW-620
CHEMBL612262
 IC50 4.77 4.77 17000.0 1
NCI-H460
CHEMBL396
 IC50 4.75 4.75 18000.0 1
HeLa
CHEMBL399
 IC50 4.72 4.72 19000.0 1
ADMET
CHEMBL612558
 IC50 4.52 4.52 30000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.4 4.4 40000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 40000.0 1
L1210
CHEMBL386
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 14000.0 nM 4.85 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
SW-620 IC50 = 17000.0 nM 4.77 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 18485540
NCI-H460 IC50 = 18000.0 nM 4.75 Cytostatic activity against human H460 cells after 72 hrs by MTT assay 18485540
HeLa IC50 = 19000.0 nM 4.72 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 18485540
ADMET IC50 = 30000.0 nM 4.52 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 18485540
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 18485540
CCRF-CEM IC50 = 40000.0 nM 4.4 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 18485540
L1210 IC50 = 44000.0 nM 4.36 Cytostatic activity against mouse L1210 cells after 48 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 L1210 1
18485540 10.1016/j.ejmech.2008.03.037 MCF7 1
18485540 10.1016/j.ejmech.2008.03.037 CCRF-CEM 1
18485540 10.1016/j.ejmech.2008.03.037 NON-PROTEIN TARGET 1
18485540 10.1016/j.ejmech.2008.03.037 HeLa 1
18485540 10.1016/j.ejmech.2008.03.037 SW-620 1

Data from ChEMBL 36 via Core Engine