SCHEMBL9689182

SCHEMBL9689182

COc1cc(CCNC(=O)C(F)(F)F)ccc1N

nearest known ligand 0.61

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.51
CA1 P00915 1/20 0.51
CA2 P00918 1/20 0.51
CA9 Q16790 1/20 0.51
KMT2A Q03164 1/20 0.50
ALDH1A1 P00352 1/20 0.49
MTNR1A P48039 1/20 0.48
MTNR1B P49286 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48

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
SCHEMBL5913864 0.90 CA12 (0.51) CA12CA1CA2CA9KMT2A
SCHEMBL1968355 0.88 CA12 (0.66) CA12CA1CA2CA9KMT2A
SCHEMBL6987265 0.82 KMT2A (0.57) CA12CA1CA2CA9KMT2A
SCHEMBL18159264 0.82 MTNR1A (0.50) MTNR1AMTNR1B
SCHEMBL16416372 0.82 CA12 (0.51) CA12CA1CA2CA9KMT2A
SCHEMBL21579855 0.81 POLB (0.65) CA12CA1CA2CA9KMT2A
SCHEMBL9786087 0.81 CA12 (0.50) CA12CA1CA2CA9ALDH1A1
SCHEMBL7271744 0.81 CA12 (0.50) CA12CA1CA2CA9KMT2A
SCHEMBL6678480 0.81 CA1 (0.50) CA12CA1CA2CA9KMT2A
SCHEMBL10409077 0.80 CYP1A2 (0.56) KMT2AALDH1A1SMN1; SMN2

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-0189473-B1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1992-05-27 EP disclosed
US-4958026-A HYPOTENSIVE AGENTS SCHERING AKTIENGESLLSCHAFT (DE) 1990-09-18 US disclosed
EP-0189473-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS. SCHERING AG (DE) 1986-08-06 EP disclosed
WO-1986001204-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1986-02-27 WO disclosed