SCHEMBL4633716

SCHEMBL4633716

COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(CO)Cc2c[nH]c3ccc(F)cc23)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 2/20 0.40
ICAM1 P05362 2/20 0.40
ITGAL P20701 2/20 0.40
HTR2A P28223 1/20 0.38
HTR2C P28335 1/20 0.38
HDAC3 O15379 2/20 0.38
HDAC1 Q13547 2/20 0.38
HDAC2 Q92769 2/20 0.38
NTRK1 P04629 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC7 Q8WUI4 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC11 Q96DB2 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
HDAC9 Q9UKV0 1/20 0.38
HDAC5 Q9UQL6 1/20 0.38
HTR1A P08908 4/20 0.38
SLC6A4 P31645 3/20 0.38
ROCK2 O75116 1/20 0.38

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
SCHEMBL14069746 1.00 ITGB2 (0.40) ITGB2ICAM1ITGALHTR2AHTR2C
SCHEMBL4740760 0.96 ITGB2 (0.39) ITGB2ICAM1ITGALHTR2AHTR2C
SCHEMBL4734663 0.94 ITGB2 (0.40) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL14069911 0.94 ITGB2 (0.40) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL4634786 0.92 ITGB2 (0.45) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL4633689 0.92 HDAC3 (0.36) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL4633691 0.92 HDAC3 (0.36) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL4632690 0.92 HDAC3 (0.44) ITGB2ICAM1ITGALHDAC3HDAC1
SCHEMBL4633692 0.92 ITGB2 (0.43) ITGB2ICAM1ITGALHTR2AHTR2C
SCHEMBL4633717 0.92 HDAC3 (0.44) ITGB2ICAM1ITGALHDAC3HDAC1

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-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2008-09-11 US claimed
EP-1932831-A1 1,2-Diarylacetylene Derivatives of Acyltryptophanols Bayer Schering Pharma Aktiengesellschaft (DE) 2008-06-18 EP claimed
US-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2008-09-11 US disclosed
EP-1932831-A1 1,2-Diarylacetylene Derivatives of Acyltryptophanols Bayer Schering Pharma Aktiengesellschaft (DE) 2008-06-18 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-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS FSHR, GNRHR, TPH1 ITGB2 3888/4885ICAM1 3577/4885ITGAL 4020/4885

“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.