SCHEMBL3757985

SCHEMBL3757985

O=C(NCc1ccc([N+](=O)[O-])cc1)Oc1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 1/20 0.60
CYP2C19 P33261 1/20 0.60
NPC1 O15118 1/20 0.59
RAB9A P51151 1/20 0.59
MGLL Q99685 2/20 0.56
FFAR1 O14842 1/20 0.54
PTPRF P10586 1/20 0.54
PTPN2 P17706 1/20 0.54
PTPN1 P18031 1/20 0.54
PTPN11 Q06124 1/20 0.54
FAAH O00519 1/20 0.53
TRPV1 Q8NER1 1/20 0.53
MEN1 O00255 1/20 0.52
KMT2A Q03164 1/20 0.52
ALDH1A1 P00352 1/20 0.52
HTT P42858 1/20 0.52
ADAMTS5 Q9UNA0 1/20 0.52
MAPT P10636 1/20 0.50

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
SCHEMBL599832 0.94 CYP2C9 (0.67) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL15231555 0.89 CYP2C9 (0.55) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL3765118 0.88 MGLL (0.55) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL20369602 0.86 MGLL (0.60) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL21410320 0.86 MGLL (0.56) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL21329860 0.86 GAA (0.66) NPC1RAB9AMGLLMEN1KMT2A
SCHEMBL229908 0.86 MGLL (0.56) CYP2C9CYP2C19NPC1RAB9AMGLL
SCHEMBL3275588 0.85 ACKR3 (0.59) CYP2C9CYP2C19RAB9AFFAR1PTPN1
SCHEMBL11408958 0.84 CYP2C9 (0.62) CYP2C9CYP2C19MGLLFFAR1FAAH
SCHEMBL15567365 0.83 MMP13 (0.67) CYP2C9CYP2C19MGLLFAAHTRPV1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100298366-A1 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORPORATION (US) 2010-11-25 US disclosed
US-7790747-B2 Chemokine receptor binding compounds GENZYME CORPORATION (US) 2010-09-07 US disclosed
US-20090099205-A1 Chemokine receptor binding compounds GENZYME CORPORATION 2009-04-16 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 (2 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-20100298366-A1 CHEMOKINE RECEPTOR BINDING COMPOUNDS CCR5, CXCR3, CCL5 CYP2C9 4329/4885CYP2C19 4381/4885NPC1 542/4885
US-20090099205-A1 Chemokine receptor binding compounds CCR5, CXCR3, CCL5 CYP2C9 4329/4885CYP2C19 4381/4885NPC1 542/4885

“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.