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Compound Detail

CHEMBL2181376

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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)Oc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181376
Phase Preclinical
Structure Type MOL
InChI Key MFISOSICJLQECP-TZWNHDSYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

565.5
MW (Da)
2.61
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.25
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 C25H29FN3O9P
MW 565.49
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.04

Activity Summary

IC50 11 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.25 7.25 56.0 1
L1210
CHEMBL386
 IC50 6.77 6.43 170.0 2
HeLa
CHEMBL399
 IC50 6.7 6.1 200.0 2
CCRF-CEM
CHEMBL382
 IC50 6.68 6.1033 210.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 56.0 nM 7.25 Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting 21892829
L1210 IC50 = 170.0 nM 6.77 Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte... 21892829
HeLa IC50 = 200.0 nM 6.7 Cytostatic activity against human HeLa cells after 72 hrs by cell counting 21892829
CCRF-CEM IC50 = 210.0 nM 6.68 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
CCRF-CEM IC50 = 360.0 nM 6.44 Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting 21892829
CCRF-CEM IC50 = 520.0 nM 6.28 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
CCRF-CEM IC50 = 620.0 nM 6.21 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
L1210 IC50 = 820.0 nM 6.09 Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4... 21892829
CCRF-CEM IC50 = 1400.0 nM 5.85 Cytostatic activity against ENT1 transporter-deficient human CEM cells after 72 ... 21892829
HeLa IC50 = 3200.0 nM 5.5 Cytostatic activity against thymidine-kinase deficient human HeLa cells after 72... 21892829
CCRF-CEM IC50 = 6900.0 nM 5.16 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