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

CHEMBL3086952

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@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086952
Phase Preclinical
Structure Type MOL
InChI Key PAFLVGYCHUSZRI-UIYANEJRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

631.6
MW (Da)
2.98
ALogP
12
HBA
3
HBD
173.1
PSA (Ų)
0.18
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 C28H34N5O8PS
MW 631.65
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.29

Activity Summary

IC50 8 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.42 4.225 38000.0 2
L1210
CHEMBL386
 IC50 4.24 4.155 57000.0 2
COLO 320
CHEMBL614257
 IC50 4.07 4.07 85000.0 1
Caco-2
CHEMBL614058
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 38000.0 nM 4.42 Cytostatic activity against thymidine kinase-deficient human HeLa cells assessed... 24177359
L1210 IC50 = 57000.0 nM 4.24 Cytostatic activity against thymidine kinase-deficient mouse L1210 cells assesse... 24177359
COLO 320 IC50 = 85000.0 nM 4.07 Cytostatic activity against human COLO320 cells assessed as growth inhibition af... 24177359
L1210 IC50 = 86000.0 nM 4.07 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 24177359
Caco-2 IC50 = 87000.0 nM 4.06 Cytostatic activity against human Caco2 cells assessed as growth inhibition afte... 24177359
HeLa IC50 = 93000.0 nM 4.03 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 24177359

Literature References

PubMed DOI Target Context # Activities
24177359 10.1016/j.ejmech.2013.09.047 CCRF-CEM 3
24177359 10.1016/j.ejmech.2013.09.047 HeLa 2
24177359 10.1016/j.ejmech.2013.09.047 L1210 2
24177359 10.1016/j.ejmech.2013.09.047 Human immunodeficiency virus 2 1
24177359 10.1016/j.ejmech.2013.09.047 Human immunodeficiency virus 1 1
24177359 10.1016/j.ejmech.2013.09.047 COLO 320 1
24177359 10.1016/j.ejmech.2013.09.047 Caco-2 1

Data from ChEMBL 36 via Core Engine