SCHEMBL83744

SCHEMBL83744

[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5cccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O

nearest known ligand 0.62

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 9/20 0.62
MBOAT4 Q96T53 4/20 0.62
CCR6 P51684 1/20 0.62
KEAP1 Q14145 2/20 0.58
CYP3A4 P08684 2/20 0.58
CYP2C19 P33261 2/20 0.58
CYP2C9 P11712 1/20 0.58
USP7 Q93009 2/20 0.56
NFE2L2 Q16236 2/20 0.56
USP2 O75604 1/20 0.56
STAT3 P40763 1/20 0.56
RORC P51449 1/20 0.49

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
SCHEMBL82942 0.90 NOS2 (0.77) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL12136833 0.88 NOS2 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL82937 0.88 CYP3A4 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL82945 0.88 NOS2 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL13393866 0.88 CYP3A4 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL12447479 0.88 CYP3A4 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL10175977 0.88 NOS2 (0.62) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL82953 0.88 NOS2 (0.62) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL12958182 0.87 NOS2 (0.49) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL84160 0.87 NOS2 (0.63) NOS2MBOAT4CCR6KEAP1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9757359-B2 Synthetic triterpenoids and methods of use in the treatment of disease REATA PHARMACEUTICALS, INC. (US) 2017-09-12 US disclosed
US-20160175380-A1 Compositions and Methods of Treatment of Corneal Endothelium Disorders NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2016-06-23 US disclosed
US-20130288985-A1 COMPOSITIONS AND METHODS OF TREATMENT OF CORNEAL ENDOTHELIUM DISORDERS THE SCHEPENS EYE RESEARCH INSTITUTE INC. (US) 2013-10-31 US disclosed
US-8455544-B2 Synthetic triterpenoids and methods of use in the treatment of disease Reata Pharmaecuticals, Inc. (US) 2013-06-04 US disclosed
US-20120220652-A1 Synthetic Triterpenoids and Methods of Use in the Treatment of Disease REATA PHARMACEUTICALS, INC. 2012-08-30 US disclosed
US-8129429-B2 Synthetic triterpenoids and methods of use in the treatment of disease REATA PHARMACEUTICALS, INC. (US) 2012-03-06 US disclosed
US-20090326063-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE REATA PHARMACEUTICALS, INC. 2009-12-31 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-20160175380-A1 Compositions and Methods of Treatment of Corneal Endothelium Disorders FECH, KEAP1, NFE2L2 NOS2 366/4885MBOAT4 4178/4885CCR6 3854/4885
US-20130288985-A1 COMPOSITIONS AND METHODS OF TREATMENT OF CORNEAL ENDOTHELIUM DISORDERS FECH, KEAP1, NFE2L2 NOS2 366/4885MBOAT4 4178/4885CCR6 3854/4885
US-20090326063-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE LIPG, CYP27A1, CYP11B1 NOS2 378/4885MBOAT4 1458/4885CCR6 2814/4885
US-20120220652-A1 Synthetic Triterpenoids and Methods of Use in the Treatment of Disease LIPG, CYP27A1, CYP11B1 NOS2 378/4885MBOAT4 1458/4885CCR6 2814/4885

“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.