SCHEMBL10169640

SCHEMBL10169640

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

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MBOAT4 Q96T53 4/20 0.55
NOS2 P35228 7/20 0.50
NFE2L2 Q16236 2/20 0.50
USP7 Q93009 2/20 0.50
KEAP1 Q14145 2/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
USP2 O75604 1/20 0.50
STAT3 P40763 1/20 0.50
RORC P51449 1/20 0.44
CCR6 P51684 1/20 0.44

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
SCHEMBL10169637 0.92 NOS2 (0.54) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169644 0.91 MBOAT4 (0.52) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169638 0.89 CYP3A4 (0.56) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169643 0.88 NOS2 (0.53) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL12958345 0.88 MBOAT4 (0.45) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169641 0.88 NOS2 (0.53) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169650 0.88 NFE2L2 (0.56) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169642 0.87 NOS2 (0.50) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169648 0.87 MBOAT4 (0.58) MBOAT4NOS2NFE2L2USP7KEAP1
SCHEMBL10169647 0.87 NOS2 (0.52) MBOAT4NOS2NFE2L2USP7KEAP1

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 10 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-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 (4 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 MBOAT4 415/4885NOS2 41/4885NFE2L2 9/4885
US-20140323579-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF CYP2A13, CYP4B1, CYP4A22 MBOAT4 3396/4885NOS2 1348/4885NFE2L2 437/4885
US-20100048892-A1 ANTIOXIDANT INFLAMMATION MODULATORS: OLEANOLIC ACID DERIVATIVES WITH AMINO AND OTHER MODIFICATIONS AT C-17 IL17A, ALOX15, ALOX12 MBOAT4 415/4885NOS2 41/4885NFE2L2 9/4885
US-20150259377-A1 2,2-DIFLUOROPROPIONAMIDE DERIVATIVES OF BARDOXOLONE METHYL, POLYMORPHIC FORMS AND METHODS OF USE THEREOF CYP2A13, CYP4B1, CYP4A22 MBOAT4 3396/4885NOS2 1348/4885NFE2L2 437/4885

“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.