SCHEMBL16994540

SCHEMBL16994540

CC(=O)N[C@@]1(C)CCC(C)(C)CCC2C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.61
▸ CYP2C19 P33261 2/20 0.61
▸ CYP2C9 P11712 1/20 0.61
▸ NOS2 P35228 8/20 0.59
▸ KEAP1 Q14145 2/20 0.59
▸ 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 0.51
▸ RORC P51449 1/20 0.50

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
SCHEMBL16994539 0.91 NOS2 (0.57) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL17378207 0.90 MBOAT4 (0.57) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL16205202 0.90 MBOAT4 (0.56) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL14942789 0.90 NOS2 (0.55) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL17378198 0.89 NOS2 (0.56) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL16994552 0.89 MBOAT4 (0.56) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL18923272 0.89 MBOAT4 (0.56) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL16602238 0.89 MBOAT4 (0.59) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL16092853 0.89 NOS2 (0.66) CYP3A4CYP2C19CYP2C9NOS2KEAP1
SCHEMBL16215052 0.89 NOS2 (0.66) 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 3 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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-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.

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