SCHEMBL4727418

SCHEMBL4727418

COc1cc([N+](=O)[O-])c2nc(C3CCCC3)ccc2c1C1CCCC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE3B Q13370 1/20 0.39
PDE3A Q14432 1/20 0.39
TXNRD1 Q16881 2/20 0.37
LMNA P02545 2/20 0.37
CASP3 P42574 1/20 0.37
SENP8 Q96LD8 1/20 0.37
SENP7 Q9BQF6 1/20 0.37
SENP6 Q9GZR1 1/20 0.37
ALDH1A1 P00352 4/20 0.36
POLB P06746 3/20 0.36
MAPT P10636 4/20 0.35
TDP1 Q9NUW8 2/20 0.35
KDM4E B2RXH2 1/20 0.35
CYP3A4 P08684 1/20 0.35
ALOX15 P16050 1/20 0.35
PRKDC P78527 1/20 0.35
HSD17B10 Q99714 1/20 0.35
PSD A5PKW4 1/20 0.34
TP53 P04637 1/20 0.34
PDE5A O76074 1/20 0.33

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
SCHEMBL4782008 0.99 PDE3B (0.38) PDE3BPDE3ATXNRD1LMNACASP3
SCHEMBL4784204 0.87 MAPT (0.41) PDE3BPDE3ATXNRD1LMNACASP3
SCHEMBL4729833 0.81 KDM4E (0.44) LMNAALDH1A1POLBMAPTTDP1
SCHEMBL5080672 0.81 KDM4E (0.46) LMNAALDH1A1POLBMAPTTDP1
SCHEMBL4726151 0.79 PDE3B (0.40) PDE3BPDE3AALDH1A1KDM4EHSD17B10
SCHEMBL4729342 0.78 PDE3B (0.39) PDE3BPDE3AALDH1A1KDM4EHSD17B10
SCHEMBL4726521 0.68 MAOA (0.44) PDE3ALMNAALDH1A1MAPTKDM4E
SCHEMBL3716168 0.67 TXNRD1 (0.45) TXNRD1LMNAALDH1A1MAPTTDP1
SCHEMBL5084097 0.67 MAOA (0.43) PDE3ALMNAALDH1A1MAPTKDM4E
SCHEMBL27227099 0.67 HSP90AA1 (0.39) TXNRD1LMNAALDH1A1POLBMAPT

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
WO-2008021210-A2 METHODS AND COMPOSITIONS FOR THE TREATMENT OF NEURODEGENERATIVE DISORDERS COMBINATORX, INCORPORATED (US) 2008-02-21 WO disclosed
US-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders CHDI, INCORPORATED 2008-02-21 US disclosed
US-6979740-B2 Process for preparation of ring-substituted 8-aminoquinoline analogs as antimalarial agents NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH (IN) 2005-12-27 US disclosed
EP-1606263-A1 RING-SUBSTITUTED 8-AMINOQUINOLINE DERIVATIVES AS ANTIMALARIAL AGENTS Council of Scientific and Industrial Research (IN) 2005-12-21 EP disclosed
WO-2004085402-A1 RING-SUBSTITUTED 8-AMINOQUNOLINE DERIVATES AS ANTIMALARIAL AGENTS COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2004-10-07 WO disclosed
US-20040192724-A1 Process for preparation of ring-substituted 8-aminoquinoline analogs as antimalarial agents NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH DEPARTMENT OF PHARMACEUTICAL TECHNOLOGY (IN) 2004-09-30 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-20040192724-A1 Process for preparation of ring-substituted 8-aminoquinoline analogs as antimalarial agents QDPR, SLC11A2, CYP2C8 PDE3B 155/4885PDE3A 331/4885TXNRD1 2248/4885
US-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders HTT, SNCA, NLN PDE3B 1021/4885PDE3A 969/4885TXNRD1 298/4885

“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.