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Compound Detail

CHEMBL1631518

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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631518
Phase Preclinical
Structure Type MOL
InChI Key PPMUFCXCVKVCSV-VNNAKPRGSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
7.53
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.29
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 C31H48O3
MW 468.72
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.18

Activity Summary

IC50 5 meas. best 4.5
EC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.39 5.39 4110.0 1
HT-29
CHEMBL384
 EC50 5.35 5.35 4470.0 1
MCF7
CHEMBL387
 EC50 5.26 5.26 5440.0 1
RAW264.7
CHEMBL612557
 IC50 4.5 4.3 31700.0 2
J774.A1
CHEMBL614040
 IC50 4.47 4.47 33500.0 1
MCF7
CHEMBL387
 IC50 4.1 4.1 78700.0 1
ADMET
CHEMBL612558
 IC50 4.08 4.08 82470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 4110.0 nM 5.39 Cytotoxicity against human 518A2 cells assessed as cell survival after 96 hrs by... 26177446
HT-29 EC50 = 4470.0 nM 5.35 Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... 26177446
MCF7 EC50 = 5440.0 nM 5.26 Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... 26177446
RAW264.7 IC50 = 31700.0 nM 4.5 Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu... 25113933
J774.A1 IC50 = 33500.0 nM 4.47 Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba... 25113933
MCF7 IC50 = 78700.0 nM 4.1 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 24487188
RAW264.7 IC50 = 79300.0 nM 4.1 Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati... 25113933
ADMET IC50 = 82470.0 nM 4.08 Cytotoxicity against mouse J774A1 cells assessed as cell viability by MTT assay ... 25113933

Literature References

PubMed DOI Target Context # Activities
20964318 10.1021/np100064m Tyrosine-protein phosphatase non-receptor type 1 2
25113933 10.1016/j.bmcl.2014.07.056 RAW264.7 2
24487188 10.1016/j.ejmech.2013.12.040 NON-PROTEIN TARGET 1
28753294 10.1021/acs.jnatprod.7b00271 Nuclear factor erythroid 2-related factor 2 1
28753294 10.1021/acs.jnatprod.7b00271 Unchecked 1
26177446 10.1016/j.ejmech.2015.07.004 MCF7 1
26177446 10.1016/j.ejmech.2015.07.004 HT-29 1
26177446 10.1016/j.ejmech.2015.07.004 A549 1
26177446 10.1016/j.ejmech.2015.07.004 8505C 1
26177446 10.1016/j.ejmech.2015.07.004 NON-PROTEIN TARGET 1
25113933 10.1016/j.bmcl.2014.07.056 ADMET 1
25113933 10.1016/j.bmcl.2014.07.056 J774.A1 1
24487188 10.1016/j.ejmech.2013.12.040 MCF7 1
24487188 10.1016/j.ejmech.2013.12.040 HeLa 1
24487188 10.1016/j.ejmech.2013.12.040 MDA-MB-453 1
24487188 10.1016/j.ejmech.2013.12.040 MDA-MB-231 1
24487188 10.1016/j.ejmech.2013.12.040 PC-3 1
24487188 10.1016/j.ejmech.2013.12.040 HT-29 1
- 10.1007/s00044-011-9893-9 SR 1
- 10.1007/s00044-011-9893-9 PC-3 1

Data from ChEMBL 36 via Core Engine