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Compound Detail

CHEMBL4444185

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C=C1C2=C(C(=O)N1OC)[C@@H](F)[C@@](C)(O)[C@H](CCCCC)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444185
Phase Preclinical
Structure Type MOL
InChI Key NDLCLCKVEIDOAK-ZBINZKHDSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.23
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22FNO4
MW 299.34
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.37

Activity Summary

IC50 10 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H929
CHEMBL4296391
 IC50 5.41 5.41 3900.0 1
PC-3
CHEMBL390
 IC50 4.92 4.92 12000.0 1
Jurkat
CHEMBL397
 IC50 4.82 4.82 15000.0 1
RPMI-8226
CHEMBL614882
 IC50 4.8 4.8 16000.0 1
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1
THP-1
CHEMBL614245
 IC50 4.72 4.72 19000.0 1
HCT-116
CHEMBL394
 IC50 4.51 4.51 31000.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37000.0 1
HEF
CHEMBL614162
 IC50 4.43 4.43 37000.0 1
A549
CHEMBL392
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H929 IC50 = 3900.0 nM 5.41 Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay 30447888
PC-3 IC50 = 12000.0 nM 4.92 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30447888
Jurkat IC50 = 15000.0 nM 4.82 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 30447888
RPMI-8226 IC50 = 16000.0 nM 4.8 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 30447888
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30447888
THP-1 IC50 = 19000.0 nM 4.72 Cytotoxicity against human THP1 cells after 72 hrs by MTT assay 30447888
HCT-116 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30447888
MCF7 IC50 = 37000.0 nM 4.43 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30447888
HEF IC50 = 37000.0 nM 4.43 Cytotoxicity against HEF after 72 hrs by MTT assay 30447888
A549 IC50 = 42000.0 nM 4.38 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30447888

Literature References

PubMed DOI Target Context # Activities
30447888 10.1016/j.bmcl.2018.11.003 PC-3 2
30447888 10.1016/j.bmcl.2018.11.003 A549 1
30447888 10.1016/j.bmcl.2018.11.003 MCF7 1
30447888 10.1016/j.bmcl.2018.11.003 HCT-116 1
30447888 10.1016/j.bmcl.2018.11.003 HEF 1
30447888 10.1016/j.bmcl.2018.11.003 K562 1
30447888 10.1016/j.bmcl.2018.11.003 NCI-H929 1
30447888 10.1016/j.bmcl.2018.11.003 Jurkat 1
30447888 10.1016/j.bmcl.2018.11.003 THP-1 1
30447888 10.1016/j.bmcl.2018.11.003 RPMI-8226 1

Data from ChEMBL 36 via Core Engine