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Compound Detail

CHEMBL2181564

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CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181564
Phase Preclinical
Structure Type MOL
InChI Key WRFGLUBSIIZGQU-QKTSUITISA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
1.46
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27FN3O9P
MW 515.43
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
L1210
CHEMBL386
 IC50 6.58 5.96 260.0 2
CCRF-CEM
CHEMBL382
 IC50 6.43 5.6233 370.0 6
HeLa
CHEMBL399
 IC50 6.23 5.5 590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting 21892829
L1210 IC50 = 260.0 nM 6.58 Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte... 21892829
CCRF-CEM IC50 = 370.0 nM 6.43 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
HeLa IC50 = 590.0 nM 6.23 Cytostatic activity against human HeLa cells after 72 hrs by cell counting 21892829
CCRF-CEM IC50 = 650.0 nM 6.19 Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting 21892829
CCRF-CEM IC50 = 2350.0 nM 5.63 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
CCRF-CEM IC50 = 2560.0 nM 5.59 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
L1210 IC50 = 4600.0 nM 5.34 Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4... 21892829
CCRF-CEM IC50 = 5800.0 nM 5.24 Cytostatic activity against ENT1 transporter-deficient human CEM cells after 72 ... 21892829
HeLa IC50 = 17000.0 nM 4.77 Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72... 21892829
CCRF-CEM IC50 = 22000.0 nM 4.66 Cytostatic activity against thymidine-kinase deficient human CEM cells after 72 ... 21892829

Literature References

PubMed DOI Target Context # Activities
21892829 10.1021/jm200815w CCRF-CEM 9
21892829 10.1021/jm200815w L1210 3
21892829 10.1021/jm200815w HeLa 2
21892829 10.1021/jm200815w Unchecked 1

Data from ChEMBL 36 via Core Engine