SCHEMBL20100945

SCHEMBL20100945

O=C(OC1CCCCCC1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN2 P17706 1/20 0.68
PTPN1 P18031 1/20 0.68
POLB P06746 3/20 0.64
SMN1; SMN2 Q16637 3/20 0.62
MAPT P10636 3/20 0.61
ALDH1A1 P00352 2/20 0.61
CYP2C9 P11712 1/20 0.60
CYP2C19 P33261 1/20 0.60
CHRM2 P08172 1/20 0.55
CHRM4 P08173 1/20 0.55
CHRM1 P11229 1/20 0.55
CHRM3 P20309 1/20 0.55
STS P08842 4/20 0.54
LMNA P02545 1/20 0.54
NPSR1 Q6W5P4 1/20 0.54
NPC1 O15118 2/20 0.52
RAB9A P51151 2/20 0.52
HTT P42858 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
KMT2A Q03164 3/20 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
SCHEMBL17941243 1.00 PTPN2 (0.68) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL13169514 1.00 PTPN2 (0.68) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL27400395 0.98 PTPN2 (0.70) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL18460807 0.95 PTPN2 (0.70) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL24516605 0.85 POLB (0.65) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL15611198 0.85 PTPN2 (0.65) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL1063538 0.85 PTPN2 (0.65) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL1063540 0.85 PTPN2 (0.65) PTPN2PTPN1POLBSMN1; SMN2MAPT
SCHEMBL110657 0.85 SMN1; SMN2 (0.68) PTPN2PTPN1SMN1; SMN2MAPTALDH1A1
SCHEMBL23015486 0.84 POLB (0.67) PTPN2PTPN1POLBSMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180116993-A1 MODULATORS OF FARNESOID X RECEPTOR AND METHODS FOR THE USE THEREOF XIAMEN UNIVERSITY (CN) 2018-05-03 US disclosed
US-20180116993-A1 MODULATORS OF FARNESOID X RECEPTOR AND METHODS FOR THE USE THEREOF XIAMEN UNIVERSITY (CN) 2018-05-03 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 (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-20180116993-A1 MODULATORS OF FARNESOID X RECEPTOR AND METHODS FOR THE USE THEREOF NR1H4, FABP1, NR1H2 PTPN2 1112/4885PTPN1 1250/4885POLB 4329/4885

“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.