SCHEMBL916458

SCHEMBL916458

Nc1ccc2ccn(Cc3cccnc3)c2c1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HTR6 P50406 2/20 0.51
ALDH1A1 P00352 1/20 0.44
PKM P14618 1/20 0.44
KDM4C Q9H3R0 1/20 0.43
HTR1D P28221 1/20 0.43
CYP11B1 P15538 1/20 0.43
GRIN2B Q13224 1/20 0.43
TLR7 Q9NYK1 1/20 0.43
SRC P12931 1/20 0.42
PLAU P00749 1/20 0.41
CHRNA7 P36544 1/20 0.41
MAPT P10636 1/20 0.41
PTK2 Q05397 1/20 0.41
CHRNB2 P17787 1/20 0.41
CHRNA4 P43681 1/20 0.41
KMT2A Q03164 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
SCHEMBL31661458 0.89 PLAU (0.50) HTR6ALDH1A1PKMKDM4CCYP11B1
SCHEMBL7084091 0.89 PLAU (0.50) HTR6ALDH1A1PKMKDM4CCYP11B1
Tert-Butyl Formate SCHEMBL27670318 0.87 HTR6 (0.41) HTR6ALDH1A1PKMKDM4CHTR1D
SCHEMBL710538 0.84 HTR6 (0.49) HTR6KDM4CPLAUMAPTKMT2A
SCHEMBL5134071 0.82 HTR6 (0.66) HTR6KDM4CPLAUKMT2A
SCHEMBL396279 0.82 HTR6 (0.66) HTR6KDM4CPLAUKMT2A
SCHEMBL7809472 0.81 KMT2A (0.60) HTR6CYP11B1GRIN2BPLAUCHRNB2
SCHEMBL915161 0.78 HTR6 (0.46) HTR6ALDH1A1CYP11B1MAPT
SCHEMBL1607764 0.76 HDAC6 (0.60) HTR6
SCHEMBL6758445 0.74 CYP11B1 (0.49) ALDH1A1PKMCYP11B1SRCCHRNA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110009428-A1 NOVEL ANDROGENS N.V. ORGANON (NL) 2011-01-13 US disclosed
US-7812036-B2 Androgens N.V. ORGANON (NL) 2010-10-12 US disclosed
EP-1742912-B1 NOVEL ANDROGENS ORGANON NV (NL) 2010-08-25 EP disclosed
US-20070225352-A1 Novel Androgens PHARMACOPELA DRUG DISCOVERY, INC. (US) 2007-09-27 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-20070225352-A1 Novel Androgens NR5A1, AR, SHBG HTR6 734/4885ALDH1A1 420/4885PKM 3416/4885
US-20110009428-A1 NOVEL ANDROGENS NR5A1, AR, NR3C2 HTR6 209/4885ALDH1A1 2340/4885PKM 4178/4885

“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.