SCHEMBL5790926

SCHEMBL5790926

Cc1cccc(C(=O)Cc2ccnc(-c3ccc(N4CCOCC4)cc3)c2)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 3/20 0.46
KDM1A O60341 2/20 0.46
JAK2 O60674 3/20 0.42
ADORA2A P29274 1/20 0.42
ADORA1 P30542 1/20 0.42
PSEN1 P49768 4/20 0.42
PSEN2 P49810 4/20 0.42
APH1B Q8WW43 4/20 0.42
NCSTN Q92542 4/20 0.42
APH1A Q96BI3 4/20 0.42
PSENEN Q9NZ42 4/20 0.42
LMNA P02545 2/20 0.41
BRD9 Q9H8M2 1/20 0.41
BAZ2B Q9UIF8 1/20 0.41
AOC3 Q16853 1/20 0.41
AHR P35869 1/20 0.41
WNT3A P56704 1/20 0.41
PLOD2 O00469 1/20 0.41
PLOD3 O60568 1/20 0.41
PLOD1 Q02809 1/20 0.41

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
SCHEMBL5956493 0.89 HDAC1 (0.46) HDAC1JAK2
SCHEMBL5956591 0.89 WNT3A (0.45) HDAC1KDM1AWNT3ANPC1MAPT
SCHEMBL5956496 0.88 HPGD (0.50) AOC3NPC1GAARAB9A
SCHEMBL5956548 0.86 HDAC1 (0.48) HDAC1KDM1ALMNABRD9BAZ2B
SCHEMBL5956509 0.82 IRAK4 (0.41) WNT3AKDM4EMAPT
SCHEMBL5907452 0.80 HDAC1 (0.50) HDAC1KDM1AJAK2ADORA2AADORA1
SCHEMBL5956662 0.80 LOXL2 (0.55) WNT3AKDM4ENPC1GAARAB9A
SCHEMBL5956490 0.80 WNT3A (0.39) HDAC1KDM1APSEN1PSEN2APH1B
SCHEMBL5956479 0.80 TGFBR1 (0.57)
SCHEMBL5956440 0.79 WNT3A (0.43) HDAC1KDM1AADORA2AADORA1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050014730-A1 Anti-fungal formulation of triterpene and essential oil REGENTS OF THE UNIVERSITY OF MINNESOTA 2005-01-20 US claimed
WO-2004089357-A2 ANTI-FUNGAL FORMULATION OF TRITERPENE AND ESSENTIAL OIL REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2004-10-21 WO claimed
US-20040097436-A1 Triterpenes having antibacterial activity REGENTS OF THE UNIVERSITY OF MINNESOTA 2004-05-20 US claimed
US-6689767-B2 TRITERPENE BACTERICIDES REGENTS OF THE UNIVERSITY OF MINNESOTA 2004-02-10 US claimed
EP-1322661-A1 TRITERPENES HAVING FUNGICIDAL ACTIVITY AGAINST YEAST REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2003-07-02 EP claimed
US-20020128210-A1 Triterpenes having human antifungal and antiyeast activity REGENTS OF THE UNIVERSITY OF MINNESOTA 2002-09-12 US claimed
US-20020119935-A1 Triterpenes having antibacterial activity REGENTS OF THE UNIVERSITY OF MINNESOTA 2002-08-29 US claimed
WO-2002026762-A1 TRITERPENES HAVING ANTIBACTERIAL ACTIVITY REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2002-04-04 WO claimed
WO-2002026761-A1 TRITERPENES HAVING FUNGICIDAL ACTIVITY AGAINST YEAST REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2002-04-04 WO claimed
EP-1543003-B1 IMIDAZO¬1,2-A|PYRIDINES SMITHKLINE BEECHAM CORP (US) 2006-05-17 EP disclosed
US-20060004051-A1 Compounds DODIC NERINA 2006-01-05 US disclosed
US-20060003948-A1 Compositions that include a triterpene and a carrier REGENTS OF THE UNIVERSITY OF MINNESOTA 2006-01-05 US disclosed
US-20050234029-A1 Compounds DODIC NERINA 2005-10-20 US disclosed
WO-2005077377-A1 COMPOSITIONS THAT INCLUDE A TRITERPENE AND A CARRIER REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2005-08-25 WO disclosed
US-6642217-B2 Treating a fungal or yeast infection such as with betulin, allobetulin, and lupeol NATURTEK, LLC 2003-11-04 US disclosed
EP-1322661-A1 TRITERPENES HAVING FUNGICIDAL ACTIVITY AGAINST YEAST REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2003-07-02 EP disclosed
US-20020128210-A1 Triterpenes having human antifungal and antiyeast activity REGENTS OF THE UNIVERSITY OF MINNESOTA 2002-09-12 US disclosed
US-20020119935-A1 Triterpenes having antibacterial activity REGENTS OF THE UNIVERSITY OF MINNESOTA 2002-08-29 US disclosed
WO-2002026762-A1 TRITERPENES HAVING ANTIBACTERIAL ACTIVITY REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2002-04-04 WO disclosed
WO-2002026761-A1 TRITERPENES HAVING FUNGICIDAL ACTIVITY AGAINST YEAST REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2002-04-04 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 (7 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-20020128210-A1 Triterpenes having human antifungal and antiyeast activity ERG28, LSS, MANBA HDAC1 3700/4885KDM1A 4714/4885JAK2 4728/4885
US-20050234029-A1 Compounds SMAD3, SMAD2, ACVR1 HDAC1 652/4885KDM1A 2364/4885JAK2 221/4885
US-20050014730-A1 Anti-fungal formulation of triterpene and essential oil BET1, VRK1, VRK2 HDAC1 2247/4885KDM1A 2445/4885JAK2 1401/4885
US-20040097436-A1 Triterpenes having antibacterial activity BET1, PGGT1B, LSS HDAC1 2429/4885KDM1A 4791/4885JAK2 4353/4885
US-20060004051-A1 Compounds SMAD3, SMAD2, TGFBR1 HDAC1 1234/4885KDM1A 2586/4885JAK2 177/4885
US-20060003948-A1 Compositions that include a triterpene and a carrier PGGT1B, BET1, CYP51A1 HDAC1 1265/4885KDM1A 3410/4885JAK2 4645/4885
US-20020119935-A1 Triterpenes having antibacterial activity BET1, PGGT1B, LSS HDAC1 2429/4885KDM1A 4791/4885JAK2 4353/4885

“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.