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Compound Detail

CHEMBL2437263

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COC(=O)[C@H](CC(C)C)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437263
Phase Preclinical
Structure Type MOL
InChI Key DPOMXCLYYYPVPV-XPUDNMOSSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.35
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H33NO7
MW 447.53
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.18

Activity Summary

EC50 4 meas. best 8.8
IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 EC50 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 EC50 5.29 5.29 5120.0 1
Jurkat
CHEMBL397
 EC50 5.2 5.125 6270.0 2
Jurkat
CHEMBL397
 IC50 5.19 5.145 6500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC EC50 = 1.6 nM 8.8 Antiproliferative activity against human PBMC assessed as incorporation of [3H]t... 24121309
Unchecked IC50 = 2200.0 nM 5.66 Immunosuppression-mediated cytotoxicity against anti-CD3/anti-CD28-stimulated hu... 32007665
Unchecked EC50 = 5120.0 nM 5.29 Immunosuppression-mediated antiproliferative activity against anti-CD3/anti-CD28... 32007665
Jurkat EC50 = 6270.0 nM 5.2 Antiproliferative activity against human Jurkat cells assessed as incorporation ... 24121309
Jurkat IC50 = 6500.0 nM 5.19 Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay 24121309
Jurkat IC50 = 8000.0 nM 5.1 Immunosuppression-mediated cytotoxicity against human Jurkat T cells assessed as... 32007665
Jurkat EC50 = 9000.0 nM 5.05 Immunosuppression-mediated antiproliferative activity against human Jurkat T cel... 32007665

Literature References

PubMed DOI Target Context # Activities
32007665 10.1016/j.ejmech.2020.112091 Unchecked 5
24121309 10.1016/j.ejmech.2013.09.026 PBMC 3
24121309 10.1016/j.ejmech.2013.09.026 Jurkat 3
32007665 10.1016/j.ejmech.2020.112091 Jurkat 2
24121309 10.1016/j.ejmech.2013.09.026 Unchecked 1

Data from ChEMBL 36 via Core Engine