SCHEMBL82942

SCHEMBL82942

[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5ccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O

nearest known ligand 0.77

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 9/20 0.77
MBOAT4 Q96T53 4/20 0.77
CCR6 P51684 1/20 0.77
KEAP1 Q14145 2/20 0.54
CYP3A4 P08684 2/20 0.54
CYP2C19 P33261 2/20 0.54
CYP2C9 P11712 1/20 0.54
USP7 Q93009 2/20 0.52
NFE2L2 Q16236 2/20 0.52
USP2 O75604 1/20 0.52
STAT3 P40763 1/20 0.52
RORC P51449 1/20 0.47

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
SCHEMBL83744 0.90 NOS2 (0.62) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL12958280 0.88 NOS2 (0.62) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL27366480 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL7717245 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL144428 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL2582911 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL91617 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL17553226 0.87 NOS2 (1.00) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL82945 0.85 NOS2 (0.73) NOS2MBOAT4CCR6KEAP1CYP3A4
SCHEMBL12447479 0.85 CYP3A4 (0.73) 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 16 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-9670147-B2 Antioxidant inflammation modulators: oleanolic acid derivatives with amino and other modifications at C-17 REATA PHARMACEUTICALS, INC. (US) 2017-06-06 US disclosed
US-9556222-B2 A-ring epoxidized triterpenoid-based anti-inflammation modulators and methods of use thereof REATA PHARMACEUTICALS, INC. (US) 2017-01-31 US disclosed
US-20150376121-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 REATA PHARMACEUTICALS, INC. (US) 2015-12-31 US disclosed
US-9102681-B2 Antioxidant inflammation modulators: oleanolic acid derivatives with amino and other modifications at C-17 REATA PHARMACEUTICALS, INC. (US) 2015-08-11 US disclosed
US-20150148384-A1 A-RING EPOXIDIZED TRITERPENOID-BASED ANTI-INFLAMMATION MODULATORS AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2015-05-28 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-8455544-B2 Synthetic triterpenoids and methods of use in the treatment of disease Reata Pharmaecuticals, Inc. (US) 2013-06-04 US disclosed
US-8440854-B2 Antioxidant inflammation modulators: oleanolic acid derivatives with amino acid and other modifications at C-17 REATA PHARMACEUTICALS, INC. (US) 2013-05-14 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-8124799-B2 Antioxidant inflammation modulators: oleanolic acid derivatives with amino and other modifications at C-17 REATA PHARMACEUTICALS, INC. (US) 2012-02-28 US disclosed
US-20110281955-A1 METHODS OF TREATING OBESITY USING ANTIOXIDANT INFLAMMATION MODULATORS REATA PHARMACEUTICALS (US) 2011-11-17 US disclosed
US-20100048892-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 REATA PHARMACEUTICALS, INC. 2010-02-25 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-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 (8 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-20090326063-A1 SYNTHETIC TRITERPENOIDS AND METHODS OF USE IN THE TREATMENT OF DISEASE LIPG, CYP27A1, CYP11B1 NOS2 378/4885MBOAT4 1458/4885CCR6 2814/4885
US-20090048205-A1 COMBINATION THERAPY WITH SYNTHETIC TRITERPENOIDS AND GEMCITABINE RABGGTB, BAD, PGGT1B NOS2 3154/4885MBOAT4 1132/4885CCR6 393/4885
US-20150376121-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 IL17A, ALOX15, ALOX12 NOS2 41/4885MBOAT4 415/4885CCR6 2016/4885
US-20120220652-A1 Synthetic Triterpenoids and Methods of Use in the Treatment of Disease LIPG, CYP27A1, CYP11B1 NOS2 378/4885MBOAT4 1458/4885CCR6 2814/4885
US-20140328809-A1 METHODS OF INDUCING CHONDROGENESIS IN MESENCHYMAL STEM CELLS USING SYNTHETIC TRITERPENOIDS BMP2, BMP4, EBP NOS2 876/4885MBOAT4 2120/4885CCR6 970/4885
US-20110281955-A1 METHODS OF TREATING OBESITY USING ANTIOXIDANT INFLAMMATION MODULATORS TXNRD2, HMOX1, GPX4 NOS2 83/4885MBOAT4 92/4885CCR6 2296/4885
US-20100048892-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 IL17A, ALOX15, ALOX12 NOS2 41/4885MBOAT4 415/4885CCR6 2016/4885
US-20150148384-A1 A-RING EPOXIDIZED TRITERPENOID-BASED ANTI-INFLAMMATION MODULATORS AND METHODS OF USE THEREOF PTGES, PTGS1, PTGES2 NOS2 43/4885MBOAT4 881/4885CCR6 757/4885

“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.