SCHEMBL10169638

SCHEMBL10169638

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

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.56
CYP2C19 P33261 2/20 0.56
CYP2C9 P11712 1/20 0.56
NOS2 P35228 8/20 0.54
KEAP1 Q14145 2/20 0.54
MBOAT4 Q96T53 4/20 0.54
NFE2L2 Q16236 2/20 0.54
USP7 Q93009 2/20 0.54
USP2 O75604 1/20 0.54
STAT3 P40763 1/20 0.54
RORC P51449 1/20 0.48
CCR6 P51684 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
SCHEMBL10169643 0.93 NOS2 (0.53) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169650 0.92 NFE2L2 (0.56) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169641 0.92 NOS2 (0.53) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169647 0.91 NOS2 (0.52) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169637 0.91 NOS2 (0.54) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169636 0.91 NOS2 (0.54) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169644 0.90 MBOAT4 (0.52) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169635 0.90 NOS2 (0.53) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169648 0.90 MBOAT4 (0.58) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL10169634 0.89 NOS2 (0.52) CYP3A4CYP2C19CYP2C9NOS2KEAP1

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
US-9701709-B2 2,2-difluoropropionamide derivatives of bardoxolone methyl, polymorphic forms and methods of use thereof REATA PHARMACEUTICALS, INC. (US) 2017-07-11 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-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-20150259377-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2015-09-17 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-8993640-B2 2,2-difluoropropionamide derivatives of bardoxolone methyl, polymorphic forms and methods of use thereof REATA PHARMACEUTICALS, INC. (US) 2015-03-31 US disclosed
US-20150080465-A1 METHODS OF TREATING AND PREVENTING ENDOTHELIAL DYSFUNCTION USING BARDOXOLONE METHYL OR ANALOGS THEREOF REATA PHARMACEUTICALS, INC. (US) 2015-03-19 US disclosed
US-20140323579-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. 2014-10-30 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-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-20100048892-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 REATA PHARMACEUTICALS, INC. 2010-02-25 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 (5 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-20150376121-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 IL17A, ALOX15, ALOX12 CYP3A4 679/4885CYP2C19 356/4885CYP2C9 825/4885
US-20140323579-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF CYP2A13, CYP4B1, CYP4A22 CYP3A4 86/4885CYP2C19 35/4885CYP2C9 98/4885
US-20100048892-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 IL17A, ALOX15, ALOX12 CYP3A4 679/4885CYP2C19 356/4885CYP2C9 825/4885
US-20150080465-A1 METHODS OF TREATING AND PREVENTING ENDOTHELIAL DYSFUNCTION USING BARDOXOLONE METHYL OR ANALOGS THEREOF EDNRA, EDNRB, CYP11B1 CYP3A4 3779/4885CYP2C19 3141/4885CYP2C9 4607/4885
US-20150259377-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF CYP2A13, CYP4B1, CYP4A22 CYP3A4 86/4885CYP2C19 35/4885CYP2C9 98/4885

“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.