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Compound Detail

CHEMBL4789700

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CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789700
Phase Preclinical
Structure Type MOL
InChI Key VKALAWOSHGRQLE-UOVKNHIHSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.41
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22O4
MW 266.34
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.48

Activity Summary

IC50 9 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 5.68 5.68 2100.0 1
NCI-H460
CHEMBL396
 IC50 5.64 5.64 2300.0 1
NCI-H1299
CHEMBL612255
 IC50 5.57 5.57 2700.0 1
NCI-H157
CHEMBL614783
 IC50 5.54 5.54 2900.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3300.0 1
NCI-H1703
CHEMBL1075522
 IC50 5.44 5.44 3600.0 1
U-251
CHEMBL615022
 IC50 5.35 5.35 4500.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.2 5.2 6300.0 1
U-87 MG
CHEMBL614247
 IC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human PC-9 cells assessed as reduction in cel... 33691166
NCI-H460 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 33691166
NCI-H1299 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human NCI-H1299 cells assessed as reduction i... 33691166
NCI-H157 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166
A549 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166
NCI-H1703 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human NCI-H1703 cells assessed as reduction i... 33691166
U-251 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human U-251 cells assessed as reduction in ce... 33691166
BEAS-2B IC50 = 6300.0 nM 5.2 Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability... 33691166
U-87 MG IC50 = 10400.0 nM 4.98 Antiproliferative activity against human U-87MG cells assessed as reduction in c... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 16
33691166 10.1016/j.bmcl.2021.127915 PC-9 15
33691166 10.1016/j.bmcl.2021.127915 A549 2
33691166 10.1016/j.bmcl.2021.127915 BEAS-2B 1
33691166 10.1016/j.bmcl.2021.127915 NCI-H1703 1
33691166 10.1016/j.bmcl.2021.127915 NCI-H1299 1
33691166 10.1016/j.bmcl.2021.127915 NCI-H460 1
33691166 10.1016/j.bmcl.2021.127915 U-87 MG 1
33691166 10.1016/j.bmcl.2021.127915 U-251 1

Data from ChEMBL 36 via Core Engine