SCHEMBL3989386

SCHEMBL3989386

Nc1cccc(-c2ccc3c(c2)CCC3=O)c1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 1/20 0.66
▸ CASP7 P55210 1/20 0.66
▸ HSD17B10 Q99714 1/20 0.66
▸ CYP1A2 P05177 1/20 0.59
▸ CYP11B1 P15538 1/20 0.59
▸ CYP11B2 P19099 1/20 0.59
▸ HSD17B1 P14061 4/20 0.58
▸ TDP2 O95551 1/20 0.56
▸ PRF1 P14222 1/20 0.49
▸ MAOA P21397 1/20 0.46
▸ GRM5 P41594 1/20 0.44
▸ CA12 O43570 1/20 0.44
▸ CA1 P00915 1/20 0.44
▸ CA2 P00918 1/20 0.44
▸ CA9 Q16790 1/20 0.44
▸ PARP10 Q53GL7 5/20 0.43
▸ PARP11 Q9NR21 5/20 0.43
▸ PGR P06401 1/20 0.43
▸ MAP4K4 O95819 1/20 0.41
▸ MCL1 Q07820 1/20 0.41

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
SCHEMBL28655414 0.84 HSD17B1 (0.78) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL1745161 0.82 HSD17B1 (0.71) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL6192593 0.80 PARP10 (0.64) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL13680642 0.80 PARP10 (0.64) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL434358 0.80 CASP1 (1.00) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL12379605 0.78 MAOA (0.56) CASP1CYP11B1CYP11B2TDP2PRF1
Hydrochloric Acid SCHEMBL27821207 0.78 CASP1 (0.96) CASP1CASP7HSD17B10CYP1A2CYP11B1
Hydrochloric Acid SCHEMBL6571959 0.78 CASP1 (0.67) CASP1CASP7HSD17B10CYP1A2CYP11B1
SCHEMBL31265899 0.77 TDP2 (0.64) CASP1CYP11B1CYP11B2TDP2PRF1
Nitrogen SCHEMBL28460322 0.77 CASP1 (0.92) CASP1CASP7HSD17B10CYP1A2CYP11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7485655-B2 2-Aminothiazole allosteric enhancers of A1 adenosine receptors UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2009-02-03 — — US disclosed
EP-1583530-A4 2-AMINOTHIAZOLE ALLOSTERIC ENHANCERS OF A1-ADENOSINE RECEPTORS UNIV VIRGINIA (US) 2008-07-23 — — EP disclosed
EP-1583530-A1 2-AMINOTHIAZOLE ALLOSTERIC ENHANCERS OF A1-ADENOSINE RECEPTORS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2005-10-12 — — EP disclosed
US-20050027125-A1 2-Aminothiazole allosteric enhancers of a ?1? adenosine receptors NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-02-03 — — US disclosed
WO-2003061655-A1 2-AMINOTHIAZOLE ALLOSTERIC ENHANCERS OF A1 ADENOSINE RECEPTORS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2003-07-31 — — 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 (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-20050027125-A1 2-Aminothiazole allosteric enhancers of a ?1? adenosine receptors ADORA1, ADORA2A, ADORA2B CASP1 1619/4885CASP7 4105/4885HSD17B10 3867/4885

“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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