SCHEMBL1986644

SCHEMBL1986644

O=C(NCC(C[N+](=O)[O-])c1ccccc1)c1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.56
RAB9A P51151 3/20 0.56
SMN1; SMN2 Q16637 3/20 0.56
EPHX2 P34913 1/20 0.49
GAA P10253 1/20 0.46
ALDH1A1 P00352 1/20 0.46
HTT P42858 1/20 0.46
GPR139 Q6DWJ6 1/20 0.43
ADAM17 P78536 1/20 0.43
MTNR1A P48039 1/20 0.42
MTNR1B P49286 1/20 0.42
TACR1 P25103 1/20 0.42
TAAR1 Q96RJ0 1/20 0.42
CPA1 P15085 3/20 0.41
RECQL P46063 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
SCHEMBL1987488 0.84 MTNR1A (0.61) NPC1ALDH1A1ADAM17MTNR1AMTNR1B
SCHEMBL1984199 0.80 MTNR1A (0.40) NPC1SMN1; SMN2ALDH1A1ADAM17MTNR1A
SCHEMBL1983010 0.78 NPC1 (0.63) NPC1RAB9ASMN1; SMN2EPHX2GAA
SCHEMBL6874512 0.77 ATM (0.55) NPC1SMN1; SMN2GAAALDH1A1HTT
SCHEMBL22831472 0.77 ATM (0.55) NPC1SMN1; SMN2GAAALDH1A1HTT
SCHEMBL7968837 0.77 SMN1; SMN2 (0.61) NPC1RAB9ASMN1; SMN2EPHX2GAA
SCHEMBL6203013 0.77 SMN1; SMN2 (0.61) NPC1RAB9ASMN1; SMN2EPHX2GAA
SCHEMBL27750775 0.77 ATM (0.55) NPC1SMN1; SMN2GAAALDH1A1HTT
SCHEMBL4788685 0.77 NPC1 (0.55) NPC1GAAALDH1A1HTTADAM17
SCHEMBL3462628 0.76 AKR1C3 (0.50) NPC1RAB9AGAAALDH1A1HTT

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
EP-2055689-B1 Method for producing an optically active nitro compound SUMITOMO CHEMICAL CO (JP) 2011-06-29 EP disclosed
US-7790900-B2 Method for producing an optically active nitro compound SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2010-09-07 US disclosed
EP-2055689-A1 Method for producing an optically active nitro compound Sumitomo Chemical Company, Limited (JP) 2009-05-06 EP disclosed
EP-1641740-B1 METHOD FOR PRODUCING AN OPTICALLY ACTIVE NITRO COMPOUND SUMITOMO CHEMICAL CO (JP) 2009-03-25 EP disclosed
US-20070037976-A1 such as 1-amino-2-phenylpropane by reacting unsaturated nitroolefin with organosilicon compounds such as poly(methylhydrosiloxane) and phenylsilane, in presence of asymmetric copper complex having phosphine ligand SUMITOMO CHEMICAL COMPANY, LIMITED ERICK M. CARREIRA 2007-02-15 US disclosed
EP-1641740-A1 METHOD FOR PRODUCING AN OPTICALLY ACTIVE NITRO COMPOUND Sumitomo Chemical Company, Limited (JP) 2006-04-05 EP disclosed
WO-2004103951-A1 METHOD FOR PRODUCING AN OPTICALLY ACTIVE NITRO COMPOUND SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2004-12-02 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 (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-20070037976-A1 such as 1-amino-2-phenylpropane by reacting unsaturated nitroolefin with organosilicon compounds such as poly(methylhydrosiloxane) and phenylsilane, in presence of asymmetric copper complex having phosphine ligand L1CAM, SPATS2L, AAAS NPC1 2046/4885RAB9A 4063/4885SMN1; SMN2 950/4885

“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.