SCHEMBL3438845

SCHEMBL3438845

[C-]#[N+]c1ccc(N)c(Br)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA4 P22748 1/20 0.42
CA6 P23280 1/20 0.42
CA5A P35218 1/20 0.42
CA7 P43166 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
CA5B Q9Y2D0 1/20 0.42
ALDH1A1 P00352 2/20 0.30
MEN1 O00255 1/20 0.30
APAF1 O14727 1/20 0.30
POLB P06746 1/20 0.30
MAPT P10636 1/20 0.30
THRB P10828 1/20 0.30
NR4A1 P22736 1/20 0.30
RECQL P46063 1/20 0.30
BLM P54132 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL12619111 0.82 MEN1 (0.30) ALDH1A1MEN1APAF1POLBMAPT
SCHEMBL6124793 0.78 TDP1 (0.43) ALDH1A1MEN1POLBMAPTTHRB
SCHEMBL9289476 0.77 CYP3A4 (0.50) ALDH1A1MAPTTHRBRECQLCYP3A4
SCHEMBL6371240 0.73 GAA (0.50) CA1CA2CA9ALDH1A1MAPT
SCHEMBL13406915 0.73 ALOX15 (0.50) ALDH1A1MEN1POLBMAPTTHRB
SCHEMBL3438830 0.73 ALOX15 (0.50) MEN1KMT2APTPN11
SCHEMBL1106569 0.73 ALDH1A1 (0.50) CA12CA1CA2CA4CA6
SCHEMBL10233310 0.73 CA12 (0.41) CA12CA1CA2CA4CA6
SCHEMBL12888469 0.73
SCHEMBL8226249 0.73 VCP (0.34) NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11912693-B2 Compounds for modulating S1P1 activity and methods of using the same TREVENA, INC. (US) 2024-02-27 US disclosed
US-20230234946-A1 COMPOUNDS FOR MODULATING S1P1 ACTIVITY AND METHODS OF USING THE SAME TREVENA, INC. 2023-07-27 US disclosed
US-8536189-B2 Spiropiperidines for use as tryptase inhibitors JANSSEN PHARMACEUTICA NV (BE) 2013-09-17 US disclosed
US-20120165327-A1 SPIROPIPERIDINES FOR USE AS TRYPTASE INHIBITORS COSTANZO MICHAEL J (US) 2012-06-28 US disclosed
US-8158792-B2 Spiropiperidines for use as tryptase inhibitors JANSSEN PHARMACEUTICA N.V. (BE) 2012-04-17 US disclosed
US-7790724-B2 c-fms kinase inhibitors JANSSEN PHARMACEUTICA N.V. (BE) 2010-09-07 US disclosed
US-20090163527-A1 Spiropiperidines for use as tryptase inhibitors JANSSEN PHARMACEUTICA, NV (BE) 2009-06-25 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 (4 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-20230234946-A1 COMPOUNDS FOR MODULATING S1P1 ACTIVITY AND METHODS OF USING THE SAME S1PR1, S1PR2, S1PR3 CA12 4698/4885CA1 3782/4885CA2 3359/4885
US-20120165327-A1 SPIROPIPERIDINES FOR USE AS TRYPTASE INHIBITORS TPSAB1, TPSB2, TPSD1 CA12 2310/4885CA1 1703/4885CA2 516/4885
US-20090163527-A1 Spiropiperidines for use as tryptase inhibitors TPSAB1, TPSB2, TPSD1 CA12 2310/4885CA1 1703/4885CA2 516/4885
US-11912693-B2 Compounds for modulating S1P1 activity and methods of using the same S1PR1, S1PR2, S1PR3 CA12 4698/4885CA1 3782/4885CA2 3359/4885

“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.