SCHEMBL11075807

SCHEMBL11075807

CC(C)OC(=O)C1=CC=CC(C(=O)OC(C)C)([N+](=O)[O-])C1

nearest known ligand 0.31

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
CACNA1C Q13936 1/20 0.31
COMT P21964 1/20 0.31

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
SCHEMBL7595530 0.74
SCHEMBL8124602 0.74 SLC6A3 (0.35)
SCHEMBL10261177 0.65 CA12 (0.41)
SCHEMBL31272234 0.64 SLC6A3 (0.33)
SCHEMBL30015183 0.63 CTSD (0.32)
SCHEMBL28712291 0.62 KMT2A (0.34)
SCHEMBL8622377 0.60
SCHEMBL8377967 0.59
SCHEMBL9694265 0.59 ALDH1A1 (0.30)
SCHEMBL1927641 0.58 CA12 (0.35)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4042686-A SYNERGISTIC, SULFUR AND DIISOPROPYL 3-NITROISOPHTHALATE BASF AKTIENGESELLSCHAFT (DT) 1977-08-16 US claimed
US-3992548-A DIISOPROPYL 3-NITROISOPHTHALATE, A DITHIOCARBAMATE, N-THIOTRICHLOROMETHYL PHTHALAMIDE OR N-THIOTRICHLOROMETHYL TETRAHYDROPHTHALAMIDE BASF AKTIENGESELLSCHAFT (DT) 1976-11-16 US claimed
US-3954993-A DIISOPROPYL 3-NITROPHTHALATE, THIOPHANATE, CARBENDAZIM, BENOMYL BASF AKTIENGESELLSCHAFT (DT) 1976-05-04 US claimed
US-4464370-A Cyclohexene containing morpholines and fungicidal use BASF AKTIENGESELLSCHAFT (DE) 1984-08-07 US disclosed
US-4301284-A FUNGICIDES BASF AKTIENGESELLSCHAFT (DE) 1981-11-17 US disclosed
US-4042686-A SYNERGISTIC, SULFUR AND DIISOPROPYL 3-NITROISOPHTHALATE BASF AKTIENGESELLSCHAFT (DT) 1977-08-16 US disclosed
US-4042686-A SYNERGISTIC, SULFUR AND DIISOPROPYL 3-NITROISOPHTHALATE BASF AKTIENGESELLSCHAFT (DT) 1977-08-16 US disclosed
US-3992548-A DIISOPROPYL 3-NITROISOPHTHALATE, A DITHIOCARBAMATE, N-THIOTRICHLOROMETHYL PHTHALAMIDE OR N-THIOTRICHLOROMETHYL TETRAHYDROPHTHALAMIDE BASF AKTIENGESELLSCHAFT (DT) 1976-11-16 US disclosed
US-3992548-A DIISOPROPYL 3-NITROISOPHTHALATE, A DITHIOCARBAMATE, N-THIOTRICHLOROMETHYL PHTHALAMIDE OR N-THIOTRICHLOROMETHYL TETRAHYDROPHTHALAMIDE BASF AKTIENGESELLSCHAFT (DT) 1976-11-16 US disclosed
US-3954993-A DIISOPROPYL 3-NITROPHTHALATE, THIOPHANATE, CARBENDAZIM, BENOMYL BASF AKTIENGESELLSCHAFT (DT) 1976-05-04 US disclosed
US-3954993-A DIISOPROPYL 3-NITROPHTHALATE, THIOPHANATE, CARBENDAZIM, BENOMYL BASF AKTIENGESELLSCHAFT (DT) 1976-05-04 US disclosed
US-3928606-A Fungicidal composition containing diisopropyl 3-nitrophthalate and N-tridecyl-2,6-dimethylmorpholine BASF AG 1975-12-23 US disclosed