SCHEMBL12416772

SCHEMBL12416772

Nc1cc(C(=O)O)ccc1/N=C/c1ccc2c(c1)OCO2

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 9/20 0.57
RAB9A P51151 9/20 0.57
MAPT P10636 7/20 0.57
LMNA P02545 3/20 0.57
L3MBTL1 Q9Y468 3/20 0.57
GAA P10253 1/20 0.57
PAX8 Q06710 1/20 0.57
ALDH1A1 P00352 3/20 0.55
MAPK1 P28482 1/20 0.55
POLB P06746 3/20 0.51
KDM4E B2RXH2 4/20 0.48
SMN1; SMN2 Q16637 4/20 0.48
SRD5A2 P31213 1/20 0.47
GRIN2D O15399 1/20 0.46
GRIN3B O60391 1/20 0.46
GRIN1 Q05586 1/20 0.46
GRIN2A Q12879 1/20 0.46
GRIN2B Q13224 1/20 0.46
GRIN2C Q14957 1/20 0.46
GRIN3A Q8TCU5 1/20 0.46

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
SCHEMBL12416716 0.81 NPC1 (0.67) NPC1RAB9AMAPTLMNAL3MBTL1
SCHEMBL22299934 0.73 ALDH1A1 (0.49) NPC1RAB9AMAPTLMNAL3MBTL1
Piperonylic Acid SCHEMBL31119409 0.73 ALDH1A1 (1.00) NPC1RAB9AMAPTPAX8ALDH1A1
Piperonylic Acid SCHEMBL3946119 0.73 ALDH1A1 (1.00) NPC1RAB9AMAPTPAX8ALDH1A1
Piperonylic Acid SCHEMBL142318 0.73 ALDH1A1 (1.00) NPC1RAB9AMAPTPAX8ALDH1A1
Piperonylic Acid SCHEMBL1184937 0.72 ALDH1A1 (0.96) NPC1RAB9AMAPTPAX8ALDH1A1
SCHEMBL11887710 0.69 PTGS1 (0.54) NPC1RAB9AMAPTLMNAL3MBTL1
SCHEMBL7821779 0.69 PIM1 (0.53) NPC1RAB9AMAPTLMNAL3MBTL1
SCHEMBL7821775 0.69 PIM1 (0.53) NPC1RAB9AMAPTLMNAL3MBTL1
SCHEMBL12416591 0.68 CYP1A2 (0.61) NPC1RAB9AMAPTALDH1A1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110172234-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-07-14 US disclosed
US-20110172234-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-07-14 US disclosed
US-7915245-B2 Using small molecules as binding ligands, for the recruitment of Fas-associated death domain protein, activation of death-inducing signaling complex, caspase-8, and apoptosis in malignant cells; anticarcinogens, antitumor agents; enhanced cellular differentiation, minimizing cytolysis to healthy cells THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-03-29 US disclosed
US-7915245-B2 Using small molecules as binding ligands, for the recruitment of Fas-associated death domain protein, activation of death-inducing signaling complex, caspase-8, and apoptosis in malignant cells; anticarcinogens, antitumor agents; enhanced cellular differentiation, minimizing cytolysis to healthy cells THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-03-29 US disclosed
US-20080214547-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS UNIVERSITY OF MARYLAND, BALTIMORE 2008-09-04 US disclosed
US-20080214547-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS UNIVERSITY OF MARYLAND, BALTIMORE 2008-09-04 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-20080214547-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS BID, BAD, MCL1 NPC1 4112/4885RAB9A 3957/4885MAPT 3638/4885
US-20110172234-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS BID, BAD, MCL1 NPC1 4112/4885RAB9A 3957/4885MAPT 3638/4885

“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.