SCHEMBL996508

SCHEMBL996508

CC(=O)C(C)CCCC(C)(C)O

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.39
PIK3CD O00329 1/20 0.36
ACACB O00763 1/20 0.35
ACACA Q13085 1/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
KDM4E B2RXH2 1/20 0.35
CA1 P00915 2/20 0.34
KISS1R Q969F8 1/20 0.33
BLM P54132 1/20 0.33
KCNH3 Q9ULD8 1/20 0.31
LTA4H P09960 1/20 0.31
POLB P06746 1/20 0.30
APEX1 P27695 1/20 0.30
CTDSP1 Q9GZU7 1/20 0.30

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
SCHEMBL14338170 0.92 BLM (0.46) ALDH1A1PIK3CDACACBACACAMEN1
SCHEMBL25927435 0.84 ACACB (0.36) ACACBACACACA1KISS1RBLM
SCHEMBL13019254 0.84 ACACB (0.36) ACACBACACACA1KISS1RBLM
SCHEMBL13384035 0.82 BLM (0.52) ALDH1A1PIK3CDACACBACACABLM
SCHEMBL19480690 0.80 CA1 (0.38) ALDH1A1PIK3CDACACBACACAMEN1
SCHEMBL12153331 0.80 CA1 (0.48) ALDH1A1CA1KISS1RBLMLTA4H
SCHEMBL5801781 0.78 ALDH1A1 (0.45) ALDH1A1PIK3CDACACBACACAMEN1
SCHEMBL12153332 0.78 CA1 (0.46) ACACBACACACA1BLMLTA4H
SCHEMBL24130039 0.77 ALDH1A1 (0.39) ALDH1A1MEN1KMT2AKDM4EKCNH3
SCHEMBL2692582 0.77 ALDH1A1 (0.44) ALDH1A1ACACBACACACA1KISS1R

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2027772-A1 Skin-friendly insect repellent Beiersdorf AG (DE) 2009-02-25 EP claimed
US-20170113988-A1 TERPENE-DERIVED COMPOUNDS AND METHODS FOR PREPARING AND USING SAME P2 SCIENCE, INC. 2017-04-27 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-20110015397-A1 Selective Aliphatic C-H Oxidation THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2011-01-20 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-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-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
US-20090221083-A1 Selective Aliphatic C-H Oxidation BOARD OF TRUSTEES OF UNIVERSITY OF ILLINOIS (US) 2009-09-03 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 (3 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 ALDH1A1 2488/4885PIK3CD 3659/4885ACACB 3266/4885
US-20090221083-A1 Selective Aliphatic C-H Oxidation AOC3, SOD3, AP3S1 ALDH1A1 2488/4885PIK3CD 3659/4885ACACB 3266/4885
US-20170113988-A1 TERPENE-DERIVED COMPOUNDS AND METHODS FOR PREPARING AND USING SAME MSMO1, ERG28, CYP51A1 ALDH1A1 3407/4885PIK3CD 2519/4885ACACB 1220/4885

“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.