SCHEMBL995833

SCHEMBL995833

CC(C)(C)C(=O)O[C@H]1CC[C@@H](C)CC1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 4/20 0.40
CHRM3 P20309 7/20 0.38
SMN1; SMN2 Q16637 3/20 0.34
MAPT P10636 2/20 0.34
NPC1 O15118 2/20 0.34
RAB9A P51151 2/20 0.34
ALDH1A1 P00352 1/20 0.34
LMNA P02545 1/20 0.34
APOBEC3A P31941 1/20 0.33
APOBEC3G Q9HC16 1/20 0.33
HTT P42858 2/20 0.32
KDM4E B2RXH2 1/20 0.32
EPHX1 P07099 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL13811600 1.00 CYP19A1 (0.40) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL995834 1.00 CYP19A1 (0.40) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL17886845 0.91 CYP19A1 (0.41) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL28296372 0.83 CYP19A1 (0.37) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL13073268 0.82 CYP19A1 (0.46) CYP19A1CHRM3SMN1; SMN2NPC1RAB9A
SCHEMBL1682649 0.82 CYP19A1 (0.50) CYP19A1CHRM3SMN1; SMN2NPC1RAB9A
SCHEMBL3676448 0.81 CYP19A1 (0.36) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL3678287 0.81 CYP19A1 (0.36) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL9050652 0.81 MAPT (0.50) CYP19A1CHRM3SMN1; SMN2MAPTNPC1
SCHEMBL985386 0.81 CYP19A1 (0.39) CYP19A1CHRM3SMN1; SMN2MAPTNPC1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110015397-A1 Selective Aliphatic C-H Oxidation THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2011-01-20 US claimed
US-20090221083-A1 Selective Aliphatic C-H Oxidation BOARD OF TRUSTEES OF UNIVERSITY OF ILLINOIS (US) 2009-09-03 US claimed
US-11161102-B2 Iminium salt organocatalysts, method of making, and methods of using UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2021-11-02 US disclosed
US-20190344253-A1 IMINIUM SALT ORGANOCATALYSTS, METHOD OF MAKING, AND METHODS OF USING UNIV VIRGINIA PATENT FOUNDATION (US) 2019-11-14 US disclosed
US-20180153861-A1 METHOD OF TREATING ATHEROSCLEROSIS IN HIGH TRIGLYCERIDE SUBJECTS NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH INC. 2018-06-07 US disclosed
WO-2017223287-A1 IMINIUM SALT ORGANOCATALYSTS, METHODS OF MAKING, AND METHODS OF USING UNIVERSITY OF VIRGINIA (US) 2017-12-28 WO disclosed
US-20140134262-A1 METHOD OF TREATING ATHEROSCLEROSIS IN HIGH TRIGLYCERIDE SUBJECTS NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH INC. 2014-05-15 US disclosed
US-20110015397-A1 Selective Aliphatic C-H Oxidation THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2011-01-20 US disclosed
US-7829342-B2 composition including a complex of a metal, a tetradentate ligand, at least one ancillary ligand, and a counterion is used for selective sp3 C H bond oxidation; includes a N-heterocyclic-N,N'-bis(pyridyl)-ethane-1,2-diamine group or a N,N'-bis(heterocyclic)-N,N'-bis(pyridyl)-ethane-1,2-diamine group THE BOARD OF TRUSTEES OF THE UNIVERSIY OF ILLINOIS (US) 2010-11-09 US disclosed
US-20090221083-A1 Selective Aliphatic C-H Oxidation BOARD OF TRUSTEES OF UNIVERSITY OF ILLINOIS (US) 2009-09-03 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110015397-A1 Selective Aliphatic C-H Oxidation AOC3, SOD3, AP3S1 CYP19A1 4561/4885CHRM3 1009/4885SMN1; SMN2 3486/4885
US-20090221083-A1 Selective Aliphatic C-H Oxidation AOC3, SOD3, AP3S1 CYP19A1 4561/4885CHRM3 1009/4885SMN1; SMN2 3486/4885
US-20140134262-A1 METHOD OF TREATING ATHEROSCLEROSIS IN HIGH TRIGLYCERIDE SUBJECTS CETP, MTTP, APOB CYP19A1 987/4885CHRM3 783/4885SMN1; SMN2 4749/4885
US-20180153861-A1 METHOD OF TREATING ATHEROSCLEROSIS IN HIGH TRIGLYCERIDE SUBJECTS CETP, MTTP, APOB CYP19A1 921/4885CHRM3 747/4885SMN1; SMN2 4785/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.