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Compound Detail

CHEMBL2181556

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C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181556
Phase Preclinical
Structure Type MOL
InChI Key ALBAUCOZFCGPKT-QFZJFBSESA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

563.5
MW (Da)
2.25
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN3O9P
MW 563.48
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.06

Activity Summary

IC50 11 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 1
CCRF-CEM
CHEMBL382
 IC50 6.89 6.0783 130.0 6
HeLa
CHEMBL399
 IC50 6.89 5.805 130.0 2
L1210
CHEMBL386
 IC50 6.82 5.855 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.0 nM 7.58 Cytostatic activity against mouse L1210/0 cells after 48 hrs by cell counting 21892829
CCRF-CEM IC50 = 130.0 nM 6.89 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
HeLa IC50 = 130.0 nM 6.89 Cytostatic activity against human HeLa cells after 72 hrs by cell counting 21892829
L1210 IC50 = 150.0 nM 6.82 Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells afte... 21892829
CCRF-CEM IC50 = 180.0 nM 6.75 Cytostatic activity against human CEM/0 cells after 72 hrs by cell counting 21892829
CCRF-CEM IC50 = 660.0 nM 6.18 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
CCRF-CEM IC50 = 720.0 nM 6.14 Cytostatic activity against human CEM cells expressing human ENT1 transporter af... 21892829
CCRF-CEM IC50 = 1400.0 nM 5.85 Cytostatic activity against ENT1 transporter-deficient human CEM cells after 72 ... 21892829
L1210 IC50 = 13000.0 nM 4.89 Cytostatic activity against thymidine-kinase deficient mouse L1210 cells after 4... 21892829
HeLa IC50 = 19000.0 nM 4.72 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 ADMET 2
21892829 10.1021/jm200815w No relevant target 2
21892829 10.1021/jm200815w HeLa 2
21892829 10.1021/jm200815w Unchecked 1

Data from ChEMBL 36 via Core Engine