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Compound Detail

CHEMBL307679

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Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307679
Phase Preclinical
Structure Type MOL
InChI Key IERHLVCPSMICTF-XVFCMESISA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

323.2
MW (Da)
-2.45
ALogP
9
HBA
5
HBD
177.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H14N3O8P
MW 323.20
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.57

Activity Summary

Ki 6 meas. best 4.19
IC50 4 meas. best 7.0
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.0 7.0 100.0 1
L1210
CHEMBL386
 IC50 6.39 6.38 410.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10000.0 1
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase
CHEMBL3211
 Ki 4.19 4.19 65000.0 1
Beta-galactoside alpha-2,6-sialyltransferase 1
CHEMBL4276
 Ki 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 100.0 nM 7.0 In vitro cytotoxicity of compounds were determined on Inhibition of human leukem... 8917645
L1210 IC50 = 410.0 nM 6.39 Inhibitory concentration on multidrug-resistant L1210 leukemia cells. 1906107
L1210 IC50 = 430.0 nM 6.37 Inhibitory concentration on parentral (sensitive) L1210 leukemia cells. 1906107
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 In vitro inhibition of UDP-[3H]-GlcNAc import into the lumen of the Golgi membra... 8709123
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase Ki = 65000.0 nM 4.19 Inhibitory activity evaluated against alpha-2,3-sialyltransferase from rat liver 12482445
Beta-galactoside alpha-2,6-sialyltransferase 1 Ki = 64000.0 nM 4.19 Inhibitory activity evaluated against alpha-2,6-sialyltransferase from rat liver 12482445

Literature References

PubMed DOI Target Context # Activities
19643512 10.1016/j.ejmech.2009.06.039 Mus musculus 6
2542559 10.1021/jm00126a027 Uridine-cytidine kinase 2 3
17101674 10.1128/aac.00400-06 UMP-CMP kinase 3
1906107 10.1021/jm00111a004 L1210 2
8709123 10.1021/jm960175c NON-PROTEIN TARGET 2
8709123 10.1021/jm960175c Unchecked 2
22991951 10.1021/jm301176r Orotidine 5'-phosphate decarboxylase 1
12482445 10.1016/s0960-894x(02)00735-7 CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 1
22991951 10.1021/jm301176r Orotidine phosphate decarboxylase 1
19643512 10.1016/j.ejmech.2009.06.039 Ribonuclease pancreatic 1
19643512 10.1016/j.ejmech.2009.06.039 Seminal ribonuclease 1
19320487 10.1021/jm801475n Unchecked 1
2535876 10.1021/jm00121a040 L1210/ara C 1
2535876 10.1021/jm00121a040 L1210 1
3968680 10.1021/jm00380a004 L1210 1
8917645 10.1021/jm9603680 CCRF-CEM 1
6094812 10.1021/jm00378a021 ADMET 1
1906107 10.1021/jm00111a004 Unchecked 1
7057424 10.1021/jm00344a016 B16 1
7057424 10.1021/jm00344a016 L1210 1

Data from ChEMBL 36 via Core Engine