SCHEMBL3940358

SCHEMBL3940358

CN(CC#Cc1ccc(Br)c(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1)Cc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 4/20 0.49
ICAM1 P05362 4/20 0.49
ITGAL P20701 4/20 0.49
ACHE P22303 7/20 0.46
TACR1 P25103 2/20 0.44
LMNA P02545 1/20 0.41
GAA P10253 1/20 0.41
ECE1 P42892 1/20 0.41
CCKBR P32239 1/20 0.40
ALDH1A1 P00352 1/20 0.40
POLB P06746 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40

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
SCHEMBL3935436 0.90 ITGB2 (0.51) ITGB2ICAM1ITGALTACR1ECE1
SCHEMBL3942506 0.89 ACHE (0.44) ACHETACR1LMNAGAAECE1
SCHEMBL13913164 0.87 ITGB2 (0.55) ITGB2ICAM1ITGALACHETACR1
SCHEMBL3935415 0.87 ITGB2 (0.48) ITGB2ICAM1ITGALTACR1ECE1
SCHEMBL3937190 0.87 ACHE (0.50) ACHETACR1LMNAGAACCKBR
SCHEMBL4739283 0.85 ITGB2 (0.59) ITGB2ICAM1ITGALECE1ALDH1A1
SCHEMBL4738079 0.82 ITGB2 (0.51) ITGB2ICAM1ITGALECE1
SCHEMBL13902867 0.82 ACHE (0.43) ACHETACR1ECE1CCKBRALDH1A1
SCHEMBL3944062 0.82 ITGB2 (0.51) ITGB2ICAM1ITGALECE1
SCHEMBL13960308 0.82 ITGB2 (0.51) ITGB2ICAM1ITGALECE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090075987-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2009-03-19 US claimed
WO-2009013333-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-01-29 WO claimed
EP-2019102-A1 Alkylacetylene substituted Acyltryptophanols Bayer Schering Pharma AG (DE) 2009-01-28 EP claimed
US-20090075987-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2009-03-19 US disclosed
US-20090075987-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2009-03-19 US disclosed
WO-2009013333-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-01-29 WO disclosed
WO-2009013333-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-01-29 WO disclosed
EP-2019102-A1 Alkylacetylene substituted Acyltryptophanols Bayer Schering Pharma AG (DE) 2009-01-28 EP disclosed
EP-2019102-A1 Alkylacetylene substituted Acyltryptophanols Bayer Schering Pharma AG (DE) 2009-01-28 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-20090075987-A1 ALKYLACETYLENE SUBSTITUTED ACYLTRYPTOPHANOLS FSHR, GNRHR, CYP19A1 ITGB2 2779/4885ICAM1 3647/4885ITGAL 3151/4885

“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.