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Compound Detail

CHEMBL3633245

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

Basic Information

ChEMBL ID CHEMBL3633245
Phase Preclinical
Structure Type MOL
InChI Key JMQPFVBGPGRSGX-KCTSRDHCSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
2.04
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClNO6
MW 373.83
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.53

Activity Summary

IC50 10 meas. best 5.62
EC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.62 5.62 2400.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
NCI-H929
CHEMBL4296391
 IC50 5.48 5.48 3300.0 1
K562
CHEMBL385
 IC50 5.16 5.16 7000.0 1
HEF
CHEMBL614162
 IC50 5.04 5.04 9100.0 1
Jurkat
CHEMBL397
 IC50 5.02 5.02 9600.0 1
RPMI-8226
CHEMBL614882
 IC50 5.01 5.01 9700.0 1
THP-1
CHEMBL614245
 IC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 17000.0 1
A549
CHEMBL392
 IC50 4.7 4.7 20000.0 1
A549
CHEMBL392
 EC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2400.0 nM 5.62 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30447888
HCT-116 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30447888
NCI-H929 IC50 = 3300.0 nM 5.48 Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay 30447888
K562 IC50 = 7000.0 nM 5.16 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30447888
HEF IC50 = 9100.0 nM 5.04 Cytotoxicity against HEF after 72 hrs by MTT assay 30447888
Jurkat IC50 = 9600.0 nM 5.02 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 30447888
RPMI-8226 IC50 = 9700.0 nM 5.01 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 30447888
THP-1 IC50 = 11000.0 nM 4.96 Cytotoxicity against human THP1 cells after 72 hrs by MTT assay 30447888
MCF7 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30447888
A549 IC50 = 20000.0 nM 4.7 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30447888
A549 EC50 = 33000.0 nM 4.48 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
30447888 10.1016/j.bmcl.2018.11.003 HCT-116 2
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 A549 1
30447888 10.1016/j.bmcl.2018.11.003 HEF 1
30447888 10.1016/j.bmcl.2018.11.003 Unchecked 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