SCHEMBL22964816

SCHEMBL22964816

C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NN)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

nearest known ligand 0.63

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ MBOAT4 Q96T53 4/20 0.63
▸ NOS2 P35228 11/20 0.59
▸ KEAP1 Q14145 2/20 0.59
▸ CYP3A4 P08684 1/20 0.59
▸ CYP2C9 P11712 1/20 0.59
▸ CYP2C19 P33261 1/20 0.59
▸ USP7 Q93009 2/20 0.59
▸ NFE2L2 Q16236 2/20 0.59
▸ USP2 O75604 1/20 0.59
▸ STAT3 P40763 1/20 0.59
▸ RORC P51449 1/20 0.58
▸ CCR6 P51684 1/20 0.52

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
SCHEMBL20925982 0.93 MBOAT4 (0.64) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL24035079 0.93 MBOAT4 (0.64) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL12686536 0.93 MBOAT4 (0.64) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL24035894 0.92 MBOAT4 (0.62) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL12686557 0.92 MBOAT4 (0.62) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL12686516 0.91 MBOAT4 (0.76) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL24511966 0.91 MBOAT4 (0.76) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL24511982 0.91 NOS2 (0.62) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL12686502 0.91 NOS2 (0.62) MBOAT4NOS2KEAP1CYP3A4CYP2C9
SCHEMBL22964819 0.90 NOS2 (0.73) MBOAT4NOS2KEAP1CYP3A4CYP2C9

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210040142-A1 C17 POLAR-SUBSTITUTED HETEROAROMATIC SYNTHETIC TRITERPENOIDS AND METHODS OF USE THEREOF REATA PHARMACEUTICALS, INC. (US) 2021-02-11 — — 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-20210040142-A1 C17 POLAR-SUBSTITUTED HETEROAROMATIC SYNTHETIC TRITERPENOIDS AND METHODS OF USE THEREOF CYP11B1, CYP11B2, RORC MBOAT4 3919/4885NOS2 1277/4885KEAP1 172/4885

“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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