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Compound Detail

CHEMBL383749

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383749
Phase Preclinical
Structure Type MOL
InChI Key MDZKJHQSJHYOHJ-HFYZCPLSSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.20
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.30

Activity Summary

IC50 11 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.9 4.9 12530.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.84 4.84 14330.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.71 4.71 19520.0 1
BV-2
CHEMBL614781
 IC50 4.67 4.67 21600.0 1
A549
CHEMBL392
 IC50 4.66 4.66 22100.0 1
RAW264.7
CHEMBL612557
 IC50 4.56 4.56 27700.0 1
SK-OV-3
CHEMBL614925
 IC50 4.38 4.38 41730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 12530.0 nM 4.9 Cytotoxicity against human HCT15 cells by SRB assay 20176479
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14330.0 nM 4.84 Inhibition of GST-tagged human PTP 1B 19846303
SK-MEL-2 IC50 = 19520.0 nM 4.71 Cytotoxicity against human SK-MEL-2 cells by SRB assay 20176479
BV-2 IC50 = 21600.0 nM 4.67 Anti-inflammatory in mouse BV2 cells assessed as inhibition of LPS-induced nitri... 28358502
A549 IC50 = 22100.0 nM 4.66 Cytotoxicity against human A549 cells by SRB assay 20176479
RAW264.7 IC50 = 27700.0 nM 4.56 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of lip... 25245917
SK-OV-3 IC50 = 41730.0 nM 4.38 Cytotoxicity against human SKOV3 cells by SRB assay 20176479

Literature References

PubMed DOI Target Context # Activities
26259803 10.1016/j.bmcl.2015.07.029 Mus musculus 4
25245917 10.1021/np500509q RAW264.7 2
29353722 10.1016/j.ejmech.2018.01.011 Mus musculus 2
32345458 10.1016/j.bmc.2020.115527 Tyrosyl-DNA phosphodiesterase 1 2
28358502 10.1021/acs.jnatprod.7b00111 BV-2 2
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
20176479 10.1016/j.bmcl.2010.01.156 SK-MEL-2 1
20176479 10.1016/j.bmcl.2010.01.156 HCT-15 1
20176479 10.1016/j.bmcl.2010.01.156 SK-OV-3 1
16246555 10.1016/j.bmcl.2005.10.014 Glycogen phosphorylase, muscle form 1
20176479 10.1016/j.bmcl.2010.01.156 A549 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 2 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 1 1
32345458 10.1016/j.bmc.2020.115527 DNA topoisomerase I 1
32345458 10.1016/j.bmc.2020.115527 HCT-116 1
32345458 10.1016/j.bmc.2020.115527 A549 1
32345458 10.1016/j.bmc.2020.115527 MCF7 1
18517260 10.1021/jm8000949 Glycogen phosphorylase, muscle form 1

Data from ChEMBL 36 via Core Engine