Nootkatone

Nootkatone

SCHEMBL10146951

C=C(C)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C19 P33261 3/20 1.00
▸ SHBG P04278 7/20 0.37
▸ ALDH1A1 P00352 6/20 0.37
▸ SMN1; SMN2 Q16637 6/20 0.37
▸ LMNA P02545 5/20 0.37
▸ MAPK1 P28482 4/20 0.37
▸ SERPINA6 P08185 4/20 0.37
▸ CYP3A4 P08684 3/20 0.37
▸ TSHR P16473 3/20 0.37
▸ MAPT P10636 3/20 0.37
▸ MEN1 O00255 3/20 0.37
▸ KMT2A Q03164 3/20 0.37
▸ PMP22 Q01453 3/20 0.37
▸ NPSR1 Q6W5P4 3/20 0.37
▸ NR3C1 P04150 3/20 0.37
▸ CYP2C9 P11712 2/20 0.37
▸ HIF1A Q16665 2/20 0.37
▸ CYP17A1 P05093 2/20 0.37
▸ PGR P06401 2/20 0.37
▸ ADORA3 P0DMS8 2/20 0.37

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
Nootkatone SCHEMBL309679 1.00 CYP2C19 (1.00) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
Nootkatone SCHEMBL110855 1.00 CYP2C19 (1.00) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
Nootkatone SCHEMBL335639 1.00 CYP2C19 (1.00) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
Nootkatone SCHEMBL14137791 1.00 CYP2C19 (1.00) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
Nootkatone SCHEMBL3276192 1.00 CYP2C19 (1.00) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
SCHEMBL6857288 0.87 CYP2C19 (0.78) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
SCHEMBL16188788 0.87 CYP2C19 (0.78) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
SCHEMBL20784005 0.85 CYP2C19 (0.74) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
SCHEMBL24434436 0.84 CYP2C19 (0.73) CYP2C19SHBGALDH1A1SMN1; SMN2LMNA
Nootkatone SCHEMBL21328500 0.82 CYP2C19 (0.68) CYP2C19

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
EP-1668113-B1 LACCASES, NUCLEIC ACIDS ENCODING THEM AND METHODS FOR MAKING AND USING THEM VERENIUM CORP (US) 2013-06-19 — — EP disclosed
US-8097442-B2 Laccases, nucleic acids encoding them and methods for making and using them VERENIUM CORPORATION (US) 2012-01-17 — — US disclosed
US-20100267110-A1 LACCASES, NUCLEIC ACIDS ENCODING THEM AND METHODS FOR MAKING AND USING THEM VERENIUM CORPORATION (US) 2010-10-21 — — US disclosed
US-7741089-B2 Laccases, nucleic acids encoding them and methods for making and using them VERENIUM CORPORATION (US) 2010-06-22 — — US disclosed
US-7629387-B2 Compounds for pest control and methods for their use THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2009-12-08 — — US disclosed
US-7629387-B2 Compounds for pest control and methods for their use THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2009-12-08 — — US disclosed
EP-1355895-B1 COMPOUNDS FOR PEST CONTROL US GOV HEALTH & HUMAN SERV (US) 2008-07-23 — — EP disclosed
US-7230033-B2 Pest control compositions and methods for their use United States of America as represented by the Secretary of the Department of Health and Human Services, Center for Disease Control and Prevention (US) 2007-06-12 — — US disclosed
US-7230033-B2 Pest control compositions and methods for their use United States of America as represented by the Secretary of the Department of Health and Human Services, Center for Disease Control and Prevention (US) 2007-06-12 — — US disclosed
US-20070105112-A1 Laccases, nucleic acids encoding them and methods for making and using them VERENIUM CORPORATION 2007-05-10 — — 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 (2 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-20100267110-A1 LACCASES, NUCLEIC ACIDS ENCODING THEM AND METHODS FOR MAKING AND USING THEM RNGTT, RNASEL, UNG CYP2C19 3692/4885SHBG 4255/4885ALDH1A1 704/4885
US-20070105112-A1 Laccases, nucleic acids encoding them and methods for making and using them RNGTT, TRDMT1, DNTT CYP2C19 2680/4885SHBG 3073/4885ALDH1A1 1031/4885

“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.

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