SCHEMBL14895238

SCHEMBL14895238

O=C(O)[C@@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1F

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 2/20 0.48
▸ ALDH1A1 P00352 2/20 0.46
▸ CA2 P00918 1/20 0.45
▸ THRB P10828 1/20 0.43
▸ ALOX12 P18054 1/20 0.43
▸ KMT2A Q03164 1/20 0.43
▸ MAPT P10636 2/20 0.43
▸ HTT P42858 1/20 0.42
▸ TDP1 Q9NUW8 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ CXCR1 P25024 1/20 0.40
▸ CXCR2 P25025 1/20 0.40

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
SCHEMBL14895239 1.00 SMN1; SMN2 (0.48) SMN1; SMN2ALDH1A1CA2THRBALOX12
SCHEMBL14894966 0.86 SMN1; SMN2 (0.49) SMN1; SMN2ALDH1A1CA2MAPTHTT
SCHEMBL14894965 0.86 SMN1; SMN2 (0.49) SMN1; SMN2ALDH1A1CA2MAPTHTT
SCHEMBL14904771 0.86 GAA (0.47) KMT2AMAPTCXCR1CXCR2
SCHEMBL14895094 0.85 SMN1; SMN2 (0.48) SMN1; SMN2ALDH1A1CA2MAPTHTT
SCHEMBL14895093 0.85 SMN1; SMN2 (0.48) SMN1; SMN2ALDH1A1CA2MAPTHTT
SCHEMBL16144470 0.85 KMT2A (0.50) ALDH1A1CA2KMT2AMAPTL3MBTL1
SCHEMBL18556235 0.83 MAPT (0.56) SMN1; SMN2ALDH1A1THRBKMT2AMAPT
SCHEMBL28086194 0.83 CXCR1 (0.47) KMT2AMAPTCXCR1CXCR2
SCHEMBL14904772 0.83 CXCR1 (0.47) KMT2AMAPTCXCR1CXCR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9580412-B2 Disubstituted 3,4-diamino-3-cyclobutene-1,2-dione compounds for use in the treatment of chemokine-mediated diseases GALDERMA RESEARCH & DEVELOPMENT (FR) 2017-02-28 — — US disclosed
US-20160362403-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES GALDERMA RESEARCH & DEVELOPMENT (FR) 2016-12-15 — — US disclosed
US-9388149-B2 Disubstituted 3,4-diamino-3-cyclobutene-1,2-dione compounds for use in the treatment of chemokine-mediated diseases GALDERMA RESEARCH & DEVELOPMENT (FR) 2016-07-12 — — US disclosed
EP-2771329-B1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES GALDERMA RES & DEV (FR) 2016-03-16 — — EP disclosed
US-20140296254-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES GALDERMA RESEARCH & DEVELOPMENT (FR) 2014-10-02 — — US disclosed
EP-2771329-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES Galderma Research & Development (FR) 2014-09-03 — — EP disclosed
WO-2013061004-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES GALDERMA RESEARCH & DEVELOPMENT (FR) 2013-05-02 — — WO 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-20160362403-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES CCL2, CCR1, CCL11 SMN1; SMN2 2690/4885ALDH1A1 1026/4885CA2 4495/4885
US-20140296254-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES CCL2, CCL11, CCR1 SMN1; SMN2 2571/4885ALDH1A1 856/4885CA2 4539/4885

“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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