SCHEMBL2296494

SCHEMBL2296494

C[C@H](NCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.54
RAB9A P51151 2/20 0.51
NPC1 O15118 1/20 0.51
TP53 P04637 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
KMT2A Q03164 4/20 0.49
MEN1 O00255 3/20 0.49
LMNA P02545 1/20 0.49
HSD11B1 P28845 1/20 0.49
CES2 O00748 1/20 0.49
CES1 P23141 1/20 0.49
GSK3B P49841 1/20 0.48
CRHBP P24387 1/20 0.47
CRHR2 Q13324 1/20 0.47
ALOX5 P09917 1/20 0.46
POLB P06746 1/20 0.46
MAPK1 P28482 1/20 0.46
APAF1 O14727 1/20 0.46
CNR1 P21554 1/20 0.45
CNR2 P34972 1/20 0.45

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
SCHEMBL2294987 1.00 ALDH1A1 (0.54) ALDH1A1RAB9ANPC1TP53SMN1; SMN2
SCHEMBL2294992 1.00 ALDH1A1 (0.54) ALDH1A1RAB9ANPC1TP53SMN1; SMN2
SCHEMBL2293531 0.80 GPR139 (0.59) ALDH1A1KMT2AMEN1POLBAPAF1
SCHEMBL2299046 0.80 ALDH1A1 (0.61) ALDH1A1SMN1; SMN2KMT2AMEN1LMNA
SCHEMBL2298692 0.80 NPC1 (0.61) ALDH1A1NPC1KMT2ALMNAPOLB
SCHEMBL2298989 0.80 ALDH1A1 (0.61) ALDH1A1SMN1; SMN2KMT2AMEN1LMNA
SCHEMBL2294465 0.80 GPR139 (0.59) ALDH1A1KMT2AMEN1POLBAPAF1
SCHEMBL2298992 0.80 ALDH1A1 (0.61) ALDH1A1SMN1; SMN2KMT2AMEN1LMNA
SCHEMBL2293528 0.80 GPR139 (0.59) ALDH1A1KMT2AMEN1POLBAPAF1
SCHEMBL2295411 0.80 NPC1 (0.61) ALDH1A1NPC1KMT2ALMNAPOLB

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
US-20090156804-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-06-18 US claimed
US-20110257392-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF SANOFI-AVENTIS (FR) 2011-10-20 US disclosed
US-20110251385-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF SANOFI-AVENTIS (FR) 2011-10-13 US disclosed
US-7994315-B2 Intermediate compound for synthesizing pharmaceutical agent and production method thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2011-08-09 US disclosed
EP-2221305-A1 Method for synthesizing intermediate compound for synthesizing a pharmaceutical agent Mitsubishi Tanabe Pharma Corporation (JP) 2010-08-25 EP disclosed
EP-2221304-A1 Method for synthesizing intermediate compound for synthesizing a pharmaceutical agent Mitsubishi Tanabe Pharma Corporation (JP) 2010-08-25 EP disclosed
US-20090156804-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-06-18 US 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 (3 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-20110257392-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF MAPT, PSEN1, PSEN2 ALDH1A1 1251/4885RAB9A 3397/4885NPC1 1685/4885
US-20110251385-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF MAPT, PSEN1, PSEN2 ALDH1A1 1251/4885RAB9A 3397/4885NPC1 1685/4885
US-20090156804-A1 INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF MAPT, PSEN1, PSEN2 ALDH1A1 1251/4885RAB9A 3397/4885NPC1 1685/4885

“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.