SCHEMBL82953

SCHEMBL82953

[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Cl)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
KEAP1 Q14145 2/20 0.62
CYP3A4 P08684 2/20 0.62
CYP2C19 P33261 2/20 0.62
CYP2C9 P11712 1/20 0.62
MBOAT4 Q96T53 4/20 0.59
NFE2L2 Q16236 3/20 0.59
USP7 Q93009 2/20 0.59
USP2 O75604 1/20 0.59
STAT3 P40763 1/20 0.59
CCR6 P51684 1/20 0.54
RORC P51449 1/20 0.53

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
SCHEMBL13393866 0.92 CYP3A4 (0.73) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL82945 0.92 NOS2 (0.73) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL12136833 0.92 NOS2 (0.73) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL12447479 0.92 CYP3A4 (0.73) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL82937 0.92 CYP3A4 (0.73) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL10175977 0.91 NOS2 (0.62) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL84160 0.91 NOS2 (0.63) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL10175989 0.90 NOS2 (0.60) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL12200341 0.90 NFE2L2 (0.74) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL83431 0.90 MBOAT4 (0.62) NOS2KEAP1CYP3A4CYP2C19CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180161311-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE REATA PHARMACEUTICALS, INC. (US) 2018-06-14 US disclosed
US-9889143-B2 C17-heteroaryl derivatives of oleanolic acid and methods of use thereof REATA PHARMACEUTICALS, INC. (US) 2018-02-13 US disclosed
US-9757359-B2 Synthetic triterpenoids and methods of use in the treatment of disease REATA PHARMACEUTICALS, INC. (US) 2017-09-12 US disclosed
US-20170165278-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2017-06-15 US disclosed
US-9512094-B2 C17-heteroaryl derivatives of oleanolic acid and methods of use thereof REATA PHARMACEUTICALS, INC. (US) 2016-12-06 US disclosed
US-20150152071-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2015-06-04 US disclosed
US-20140328809-A1 METHODS OF INDUCING CHONDROGENESIS IN MESENCHYMAL STEM CELLS USING SYNTHETIC TRITERPENOIDS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR NIH 2014-11-06 US disclosed
US-20140088163-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2014-03-27 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
US-20090060873-A1 Novel synthetic triterpenoids and methods of use in the treatment and prevention of multiple scleroris REATA PHARMACEUTICALS, INC. (US) 2009-03-05 US disclosed
US-20090048205-A1 COMBINATION THERAPY WITH SYNTHETIC TRITERPENOIDS AND GEMCITABINE THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM 2009-02-19 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 (9 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-20150152071-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF CYP46A1, CYP11B1, ALOX12 NOS2 534/4885KEAP1 170/4885CYP3A4 105/4885
US-20090326063-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE LIPG, CYP27A1, CYP11B1 NOS2 378/4885KEAP1 444/4885CYP3A4 752/4885
US-20180161311-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE LIPG, CYP27A1, CYP11B1 NOS2 378/4885KEAP1 444/4885CYP3A4 752/4885
US-20090048205-A1 COMBINATION THERAPY WITH SYNTHETIC TRITERPENOIDS AND GEMCITABINE RABGGTB, BAD, PGGT1B NOS2 3154/4885KEAP1 1567/4885CYP3A4 1771/4885
US-20090060873-A1 Novel synthetic triterpenoids and methods of use in the treatment and prevention of multiple scleroris GAP43, BDNF, PMP22 NOS2 2334/4885KEAP1 261/4885CYP3A4 1761/4885
US-20120220652-A1 Synthetic Triterpenoids and Methods of Use in the Treatment of Disease LIPG, CYP27A1, CYP11B1 NOS2 378/4885KEAP1 444/4885CYP3A4 752/4885
US-20170165278-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF CYP46A1, CYP11B1, ALOX12 NOS2 534/4885KEAP1 170/4885CYP3A4 105/4885
US-20140328809-A1 METHODS OF INDUCING CHONDROGENESIS IN MESENCHYMAL STEM CELLS USING SYNTHETIC TRITERPENOIDS BMP2, BMP4, EBP NOS2 876/4885KEAP1 702/4885CYP3A4 4475/4885
US-20140088163-A1 C17-HETEROARYL DERIVATIVES OF OLEANOLIC ACID AND METHODS OF USE THEREOF CYP46A1, CYP11B1, ALOX12 NOS2 534/4885KEAP1 170/4885CYP3A4 105/4885

“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.