SCHEMBL2854731

SCHEMBL2854731

S=[C]c1cccc2c1ccc1ccccc12

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPRT1 P00492 3/20 0.58
ALDH1A1 P00352 4/20 0.50
HSD17B10 Q99714 4/20 0.50
TDP1 Q9NUW8 3/20 0.50
CYP2A6 P11509 1/20 0.50
TSHR P16473 1/20 0.50
PAX8 Q06710 1/20 0.43
CYP1A2 P05177 4/20 0.43
HPGD P15428 2/20 0.43
CYP1B1 Q16678 2/20 0.43
HIF1A Q16665 1/20 0.43
THRB P10828 1/20 0.43
CYP3A4 P08684 2/20 0.42
MAOA P21397 2/20 0.42
ABCB11 O95342 1/20 0.42
NR3C1 P04150 1/20 0.42
ADRA2A P08913 1/20 0.42
ADORA3 P0DMS8 1/20 0.42
ALOX15 P16050 1/20 0.42
ADRA2C P18825 1/20 0.42

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
SCHEMBL103697 0.87 ALDH1A1 (0.48) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL22288269 0.83 HPRT1 (0.64) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL29661877 0.83 HPRT1 (0.64) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL1933777 0.79 HPRT1 (0.58) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL1344272 0.79 CA1 (0.60) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL30363731 0.79 CA1 (0.60) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL194524 0.79 HPRT1 (0.58) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL3150495 0.79 HPRT1 (0.58) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL5081427 0.79 HPRT1 (0.58) HPRT1ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL1141298 0.77 HPRT1 (0.52) HPRT1ALDH1A1HSD17B10TDP1CYP2A6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7786079-B2 Substituted nonadepsipeptides AICURIS GMBH & CO. KG. (DE) 2010-08-31 US disclosed
EP-1809653-B1 SUBSTITUTED NONADEPSIPEPTIDES AICURIS GMBH & CO KG (DE) 2010-01-20 EP disclosed
US-20080058251-A1 Substituted nonadepsipeptides BAYER HEALTHCARE AG (DE) 2008-03-06 US disclosed
EP-1809653-A1 SUBSTITUTED NONADEPSIPEPTIDES AiCuris GmbH & Co. KG (DE) 2007-07-25 EP disclosed
WO-2006042654-A1 SUBSTITUTED NONADEPSIPEPTIDES AICURIS GMBH & CO. KG (DE) 2006-04-27 WO disclosed
EP-0434079-B1 N,N'-hydrocarbylenebis(N-hals-substituted amic acid hydrazides) and their derivatives ATOCHEM NORTH AMERICA (US) 1995-09-20 EP disclosed
US-5043372-A Light stabilizers for polyolefins; reacting hydrazine with bis(half ester-half amide) ATOCHEM NORTH AMERICA, INC. (US) 1991-08-27 US disclosed
EP-0434079-A1 N,N'-hydrocarbylenebis(N-hals-substituted amic acid hydrazides) and their derivatives ELF ATOCHEM NORTH AMERICA, INC. (US) 1991-06-26 EP 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-20080058251-A1 Substituted nonadepsipeptides VIP, DNPEP, LNPEP HPRT1 2504/4885ALDH1A1 4758/4885HSD17B10 3473/4885

“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.