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Compound Detail

CHEMBL3632630

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

Basic Information

ChEMBL ID CHEMBL3632630
Phase Preclinical
Structure Type MOL
InChI Key PQXBZFLVJGBOAD-XEGUGMAKSA-N
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.25
ALogP
5
HBA
2
HBD
79.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H23NO5
MW 297.35
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.93

Activity Summary

IC50 12 meas. best 5.19
EC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H929
CHEMBL4296391
 IC50 5.19 5.19 6500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.17 5.17 6700.0 1
RPMI-8226
CHEMBL614882
 IC50 5.03 5.03 9300.0 1
Jurkat
CHEMBL397
 IC50 5.0 5.0 10000.0 1
HEF
CHEMBL614162
 IC50 4.72 4.72 19000.0 1
THP-1
CHEMBL614245
 IC50 4.72 4.72 19000.0 1
K562
CHEMBL385
 IC50 4.7 4.7 20000.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 20000.0 1
PC-3
CHEMBL390
 IC50 4.5 4.5 32000.0 1
A549
CHEMBL392
 IC50 4.39 4.39 41000.0 1
HCT-116
CHEMBL394
 IC50 4.36 4.36 44000.0 1
A549
CHEMBL392
 EC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H929 IC50 = 6500.0 nM 5.19 Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay 30447888
NON-PROTEIN TARGET EC50 = 6700.0 nM 5.17 Growth inhibition of human U266 cells 26508550
RPMI-8226 IC50 = 9300.0 nM 5.03 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 30447888
Jurkat IC50 = 10000.0 nM 5.0 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 30447888
HEF IC50 = 19000.0 nM 4.72 Cytotoxicity against HEF 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
MCF7 IC50 = 20000.0 nM 4.7 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30447888
K562 IC50 = 20000.0 nM 4.7 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30447888
PC-3 IC50 = 32000.0 nM 4.5 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30447888
A549 IC50 = 41000.0 nM 4.39 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30447888
HCT-116 IC50 = 44000.0 nM 4.36 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30447888
A549 EC50 = 46000.0 nM 4.34 Cytotoxicity against human A549 cells assessed as decrease in cell viability at ... 26508550

Literature References

PubMed DOI Target Context # Activities
26508550 10.1016/j.bmcl.2015.10.048 A549 4
26508550 10.1016/j.bmcl.2015.10.048 Signal transducer and activator of transcription 3 1
26508550 10.1016/j.bmcl.2015.10.048 NON-PROTEIN TARGET 1
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 PC-3 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
30447888 10.1016/j.bmcl.2018.11.003 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine