SCHEMBL8625852

SCHEMBL8625852

O=C(O)COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 1/20 0.50
ALOX15 P16050 1/20 0.47
ALOX5 P09917 1/20 0.46
ALDH1A1 P00352 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
CYP3A4 P08684 1/20 0.44
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
MAPT P10636 1/20 0.43
CLK1 P49759 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
CYP19A1 P11511 1/20 0.43
PTPN7 P35236 1/20 0.43
HPGD P15428 1/20 0.42
PTPRB P23467 1/20 0.42
HSD17B10 Q99714 1/20 0.42
LMNA P02545 2/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
THRA P10827 1/20 0.42

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
SCHEMBL3922397 0.89 MAPT (0.52) PTGDR2ALOX15ALDH1A1SMN1; SMN2CYP3A4
SCHEMBL217722 0.83 LMNA (0.57) PTGDR2ALOX15ALDH1A1MEN1KMT2A
SCHEMBL511460 0.82 MCL1 (0.50) ALOX5ALDH1A1SMN1; SMN2CYP3A4MEN1
SCHEMBL656493 0.81 ALDH1A1 (0.60) PTGDR2ALOX15ALDH1A1SMN1; SMN2MEN1
SCHEMBL3924500 0.81 KMT2A (0.44) PTGDR2ALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL8060294 0.81 PTGS2 (0.61) ALOX5ALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL8769925 0.80 ALDH1A1 (0.61) ALOX15ALDH1A1SMN1; SMN2MEN1KMT2A
Hydrochloric Acid SCHEMBL11838297 0.80 ALDH1A1 (0.58) PTGDR2ALOX15ALDH1A1SMN1; SMN2MEN1
SCHEMBL8769923 0.80 ALDH1A1 (0.58) PTGDR2ALOX15ALDH1A1SMN1; SMN2MEN1
Water SCHEMBL8769949 0.79 ALDH1A1 (0.59) ALOX15ALDH1A1SMN1; SMN2MEN1KMT2A

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-RE35754-E FOR TREATING BACTERIAL INFECTIONS HOECHST AKTIENGESELLSCHAFT (DE) 1998-03-24 US disclosed
US-5710146-A ANTIBIOTICS FOR BACTERICIDES HOECHST AKTIENGESELLSCHAFT (DE) 1998-01-20 US disclosed
US-5089490-A Cephem derivatives HOECHST AKTIENGESELLSCHAFT (DE) 1992-02-18 US disclosed
US-4758556-A Cephem derivatives HOECHST AKTIENGESELLSCHAFT (DE) 1988-07-19 US disclosed
US-4278793-A ANTIBIOTICS, BACTERICIDES HOECHST AKTIENGESELLSCHAFT (DE) 1981-07-14 US disclosed