SCHEMBL8799443

SCHEMBL8799443

CSc1ccc(OC(C)(C)C=O)c([N+](=O)[O-])c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 1/20 0.38
PTGIS Q16647 1/20 0.38
ALDH1A1 P00352 7/20 0.35
HPGD P15428 3/20 0.35
NPSR1 Q6W5P4 1/20 0.35
FBP1 P09467 1/20 0.35
TUBB4A P04350 1/20 0.35
TUBB P07437 1/20 0.35
TUBA3C P0DPH7 1/20 0.35
TUBA1B P68363 1/20 0.35
TUBA4A P68366 1/20 0.35
TUBB4B P68371 1/20 0.35
TUBB3 Q13509 1/20 0.35
TUBB2A Q13885 1/20 0.35
TUBB8 Q3ZCM7 1/20 0.35
TUBA3E Q6PEY2 1/20 0.35
TUBA1A Q71U36 1/20 0.35
TUBA1C Q9BQE3 1/20 0.35
TUBB6 Q9BUF5 1/20 0.35
TUBB2B Q9BVA1 1/20 0.35

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
SCHEMBL8799514 0.81 TSHR (0.50) ALDH1A1HPGDMAPTKDM4ECYP3A4
SCHEMBL9142431 0.79 MASP2 (0.51) ALDH1A1HPGDMEN1KMT2AMAPT
SCHEMBL9035461 0.79 ALDH1A1 (0.49) ALDH1A1HPGDNPSR1TUBB4ATUBB
SCHEMBL8800375 0.77 ALDH1A1 (0.47) ALDH1A1HPGDNPSR1MEN1KMT2A
SCHEMBL875441 0.76 ALDH1A1 (0.56) ALDH1A1HPGDNPSR1MEN1KMT2A
SCHEMBL8799454 0.74 ALDH1A1 (0.39) ALDH1A1MEN1KMT2AMAPTTRPV1
SCHEMBL8799459 0.74 PDK1 (0.55) ALDH1A1FBP1TUBB4ATUBBTUBA3C
SCHEMBL27028620 0.72 PDK1 (0.41) ALDH1A1NPSR1FBP1TUBB4ATUBB
SCHEMBL25252959 0.71 HPSE (0.52) ALDH1A1HPGDNPSR1MEN1KMT2A
SCHEMBL9035577 0.69 ALDH1A1 (0.45) ALDH1A1NPSR1FBP1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0482771-B1 Heterocyclic acids ZENECA LTD (GB) 1997-06-18 EP disclosed
US-5410064-A Thromboxane A2 antagonists and inhibitors of thromboxane A2 synthase IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1995-04-25 US disclosed
US-5219874-A Heterocyclic acids IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1993-06-15 US disclosed
EP-0482771-A2 Heterocyclic acids ZENECA LIMITED (GB) 1992-04-29 EP disclosed