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Compound Detail

CHEMBL2181358

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CCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181358
Phase Preclinical
Structure Type MOL
InChI Key VHXUMDFDTPHNJE-WJKWTNCISA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

593.5
MW (Da)
3.39
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN3O9P
MW 593.55
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.11

Activity Summary

IC50 7 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.68 8.68 2.1 1
L1210
CHEMBL386
 IC50 8.22 7.555 6.0 2
CCRF-CEM
CHEMBL382
 IC50 7.82 7.185 15.0 2
HeLa
CHEMBL399
 IC50 7.54 6.95 29.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.1 nM 8.68 Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting 21892829
L1210 IC50 = 6.0 nM 8.22 Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte... 21892829
CCRF-CEM IC50 = 15.0 nM 7.82 Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting 21892829
HeLa IC50 = 29.0 nM 7.54 Cytostatic activity against human HeLa cells after 72 hrs by cell counting 21892829
L1210 IC50 = 130.0 nM 6.89 Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4... 21892829
CCRF-CEM IC50 = 280.0 nM 6.55 Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ... 21892829
HeLa IC50 = 440.0 nM 6.36 Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72... 21892829

Literature References

PubMed DOI Target Context # Activities
21892829 10.1021/jm200815w L1210 4
21892829 10.1021/jm200815w No relevant target 3
21892829 10.1021/jm200815w Unchecked 2
21892829 10.1021/jm200815w HeLa 2
21892829 10.1021/jm200815w CCRF-CEM 2

Data from ChEMBL 36 via Core Engine