SCHEMBL91613

SCHEMBL91613

CC1(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)CC[C@@H](C(=O)O)CC1

nearest known ligand 0.60

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 9/20 0.60
KEAP1 Q14145 2/20 0.60
CYP3A4 P08684 2/20 0.58
CYP2C19 P33261 2/20 0.58
CYP2C9 P11712 1/20 0.58
NFE2L2 Q16236 3/20 0.56
MBOAT4 Q96T53 4/20 0.55
USP2 O75604 1/20 0.55
STAT3 P40763 1/20 0.55
USP7 Q93009 1/20 0.55
CCR6 P51684 1/20 0.50
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
SCHEMBL91612 0.90 NFE2L2 (0.64) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL12650179 0.89 NOS2 (0.57) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL16092853 0.88 NOS2 (0.66) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL16215052 0.88 NOS2 (0.66) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL15629067 0.88 NOS2 (0.66) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL12227009 0.87 NOS2 (0.55) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL16772027 0.86 NOS2 (0.61) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL10212069 0.85 NFE2L2 (0.56) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL10079614 0.85 MBOAT4 (0.63) NOS2KEAP1CYP3A4CYP2C19CYP2C9
SCHEMBL23464818 0.85 NOS2 (0.59) 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129429-B2 Synthetic triterpenoids and methods of use in the treatment of disease REATA PHARMACEUTICALS, INC. (US) 2012-03-06 US disclosed
US-20100048911-A1 ANTIOXIDANT INFLAMMATION MODULATORS: NOVEL DERIVATIVES OF OLEANOLIC ACID 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

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

For each of this compound's patents that has machine-readable text (2 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 378/4885KEAP1 444/4885CYP3A4 752/4885
US-20100048911-A1 ANTIOXIDANT INFLAMMATION MODULATORS: NOVEL DERIVATIVES OF OLEANOLIC ACID ALOX12, NFE2L2, HMOX1 NOS2 66/4885KEAP1 29/4885CYP3A4 1940/4885

“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.