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Compound Detail

CHEMBL4845968

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C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845968
Phase Preclinical
Structure Type MOL
InChI Key ZNURDDCKOFUOKI-FIPALRBNSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
1.97
ALogP
4
HBA
0
HBD
51.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O4
MW 264.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.54

Activity Summary

IC50 8 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.37 5.37 4300.0 1
T-cell
CHEMBL614309
 IC50 4.98 4.98 10560.0 1
HT-29
CHEMBL384
 IC50 4.94 4.94 11420.0 1
U2OS
CHEMBL615023
 IC50 4.89 4.89 12990.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13440.0 1
MDA-MB-231
CHEMBL400
 IC50 4.82 4.82 15200.0 1
HepG2
CHEMBL395
 IC50 4.63 4.63 23480.0 1
A549
CHEMBL392
 IC50 4.54 4.54 28620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 4300.0 nM 5.37 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 34847663
T-cell IC50 = 10560.0 nM 4.98 Immunomodulatory activity in C57BL/6 mouse mesenteric lymph node T cells assesse... 37017305
HT-29 IC50 = 11420.0 nM 4.94 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 34847663
U2OS IC50 = 12990.0 nM 4.89 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 34847663
HCT-116 IC50 = 13440.0 nM 4.87 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34847663
MDA-MB-231 IC50 = 15200.0 nM 4.82 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34847663
HepG2 IC50 = 23480.0 nM 4.63 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34847663
A549 IC50 = 28620.0 nM 4.54 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34847663

Literature References

PubMed DOI Target Context # Activities
34847663 10.1021/acs.jmedchem.1c01380 HT-29 1
34847663 10.1021/acs.jmedchem.1c01380 SW480 1
34847663 10.1021/acs.jmedchem.1c01380 HCT-116 1
34847663 10.1021/acs.jmedchem.1c01380 A549 1
34847663 10.1021/acs.jmedchem.1c01380 U2OS 1
34847663 10.1021/acs.jmedchem.1c01380 HepG2 1
34847663 10.1021/acs.jmedchem.1c01380 MDA-MB-231 1
37017305 10.1021/acs.jmedchem.2c01856 T-cell 1
37017305 10.1021/acs.jmedchem.2c01856 Pyruvate kinase PKM 1

Data from ChEMBL 36 via Core Engine