SCHEMBL4886616

SCHEMBL4886616

COc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.43
CYP3A4 P08684 3/20 0.41
NPC1 O15118 2/20 0.41
ALDH1A1 P00352 4/20 0.40
MAPT P10636 2/20 0.40
HTT P42858 1/20 0.40
LMNA P02545 1/20 0.40
MAPK1 P28482 1/20 0.40
SIRT3 Q9NTG7 1/20 0.40
MEN1 O00255 2/20 0.39
CYP2C19 P33261 2/20 0.39
KMT2A Q03164 2/20 0.39
RAB9A P51151 1/20 0.39
KDM4E B2RXH2 1/20 0.39
PPARA Q07869 1/20 0.39
TSHR P16473 1/20 0.39
CYP1A2 P05177 1/20 0.38
GAA P10253 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38

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
SCHEMBL3790682 0.94 LMNA (0.44) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL14948208 0.90 POLB (0.45) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL3201584 0.89 SIRT3 (0.47) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL14407244 0.88 POLB (0.43) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL13379278 0.88 POLB (0.43) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL14073384 0.87 TSHR (0.48) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL14405897 0.85 ALDH1A1 (0.39) ALDH1A1LMNAMEN1KMT2AKDM4E
SCHEMBL4885683 0.84 HTT (0.42) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL27119473 0.84 SIRT3 (0.46) POLBCYP3A4NPC1ALDH1A1MAPT
SCHEMBL826033 0.84 HTT (0.42) POLBCYP3A4NPC1ALDH1A1MAPT

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9782482-B2 Transdermal device for the controlled administration of at least one active ingredient to a patient Therascape (FR) 2017-10-10 US claimed
US-20050282239-A1 Cell-permeable enzyme activation reporter that can be loaded in a high throughput and gentle manner NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-12-22 US claimed
US-20050148031-A1 Catalytic efficiency and/or specificity of non-native substrates of enzymes NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-07-07 US claimed
CN-110655585-A Synthetic polypeptides and uses thereof 中央研究院 2020-01-07 CN disclosed
US-9782482-B2 Transdermal device for the controlled administration of at least one active ingredient to a patient Therascape (FR) 2017-10-10 US disclosed
US-9574189-B2 Enzymatic encoding methods for efficient synthesis of large libraries NUEVOLUTION A/S (DK) 2017-02-21 US disclosed
US-9463248-B2 Material, method for preparing same, and uses thereof COMMISSARIAT A L'ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES (FR) 2016-10-11 US disclosed
US-9463248-B2 Material, method for preparing same, and uses thereof COMMISSARIAT A L'ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES (FR) 2016-10-11 US disclosed
EP-3000836-A1 PHOTODEGRADABLE CROSSLINKING AGENT, PHOTODEGRADABLE GEL, CELL CULTURE DEVICE, CELL ARRANGEMENT/SEPARATION DEVICE, CELL ARRANGEMENT METHOD, CELL SEPARATION METHOD, METHOD OF FORMING TISSUE MATERIAL, AND TISSUE MATERIAL National Institute of Advanced Industrial Science and Technology (JP) 2016-03-30 EP disclosed
US-20150057374-A1 MATERIAL, METHOD FOR PREPARING SAME, AND USES THEREOF COMMISSARIAT A L'ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES (FR) 2015-02-26 US disclosed
US-20150057374-A1 MATERIAL, METHOD FOR PREPARING SAME, AND USES THEREOF COMMISSARIAT A L'ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES (FR) 2015-02-26 US disclosed
EP-1588173-B1 AFFINITY FISHING FOR LIGANDS AND PROTEINS RECEPTORS NOVO NORDISK AS (DK) 2008-11-26 EP disclosed
US-7422855-B2 Multiplexing assays for analyte detection PERKINELMER LAS, INC. (US) 2008-09-09 US disclosed
US-20080194537-A1 Compounds Modifying Apoptosis 2CUREX (DK) 2008-08-14 US disclosed
EP-1888619-A2 COMPOUNDS MODIFYING APOPTOSIS 2cureX ApS (DK) 2008-02-20 EP disclosed
WO-2006128455-A2 COMPOUNDS MODIFYING APOPTOSIS 2CUREX APS (DK) 2006-12-07 WO disclosed
US-20060003366-A1 Multiplexing assays for analyte detection PERKINELMER LAS, INC. 2006-01-05 US disclosed
US-20050282239-A1 Cell-permeable enzyme activation reporter that can be loaded in a high throughput and gentle manner NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-12-22 US disclosed
EP-1200461-A2 POLYPEPTIDE DENDRIMERS AS UNIMOLECULAR CARRIERS OF DIAGNOSTIC IMAGING CONTRAST AGENTS, BIOACTIVE SUBSTANCES AND DRUGS Les Laboratoires Servier (FR) 2002-05-02 EP disclosed
WO-2001007469-A2 POLYPEPTIDE DENDRIMERS AS UNIMOLECULAR CARRIERS OF DIAGNOSTIC IMAGING CONTRAST AGENTS, BIOACTIVE SUBSTANCES AND DRUGS LES LABORATOIRES SERVIER (FR) 2001-02-01 WO 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-20080194537-A1 Compounds Modifying Apoptosis API5, BAX, BAD POLB 1772/4885CYP3A4 4747/4885NPC1 3483/4885
US-20150057374-A1 MATERIAL, METHOD FOR PREPARING SAME, AND USES THEREOF H1-2, H1-0, LIPA POLB 2279/4885CYP3A4 2716/4885NPC1 331/4885

“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.