SCHEMBL4737016

SCHEMBL4737016

CNC(=O)c1ccc(C#Cc2cccc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c2)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.48
EPHX2 P34913 1/20 0.48
CTSL P07711 1/20 0.48
ERAP2 Q6P179 1/20 0.46
HDAC3 O15379 7/20 0.46
HDAC1 Q13547 7/20 0.46
HDAC2 Q92769 7/20 0.46
HDAC4 P56524 6/20 0.46
HDAC7 Q8WUI4 6/20 0.46
HDAC10 Q969S8 6/20 0.46
HDAC11 Q96DB2 6/20 0.46
HDAC8 Q9BY41 6/20 0.46
HDAC6 Q9UBN7 6/20 0.46
HDAC9 Q9UKV0 6/20 0.46
HDAC5 Q9UQL6 6/20 0.46
TACR1 P25103 4/20 0.45
HPGDS O60760 1/20 0.45
MMP9 P14780 2/20 0.45
MMP2 P08253 1/20 0.45
GPR84 Q9NQS5 2/20 0.45

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
SCHEMBL4736157 0.96 ALOX5 (0.51) ALOX5EPHX2CTSLERAP2HDAC3
SCHEMBL4737661 0.92 ERAP2 (0.52) ALOX5EPHX2CTSLERAP2HDAC3
SCHEMBL4736672 0.89 ITGB2 (0.50) ALOX5EPHX2HDAC3HDAC1HDAC2
SCHEMBL4739405 0.89 ITGB2 (0.50) ALOX5EPHX2CTSLHDAC3HDAC1
SCHEMBL4738079 0.87 ITGB2 (0.51) CTSLHDAC3HDAC1HDAC2HDAC4
SCHEMBL4738463 0.87 ITGB2 (0.51) CTSLHDAC3HDAC1HDAC2HDAC4
SCHEMBL14069723 0.87 ALOX5 (0.45) ALOX5EPHX2CTSLHDAC3HDAC1
SCHEMBL4632718 0.87 ALOX5 (0.43) ALOX5EPHX2HDAC3HDAC1HDAC2
SCHEMBL3942280 0.86 ALOX5 (0.49) ALOX5EPHX2CTSLERAP2HDAC3
SCHEMBL3936462 0.86 ALOX5 (0.49) ALOX5EPHX2CTSLERAP2HDAC3

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 5 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
WO-2008071453-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2008-06-19 WO claimed
US-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2008-09-11 US disclosed
US-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2008-09-11 US disclosed
US-20080221195-A1 1,2-DIARYLACETYLENE DERIVATIVES OF ACYLTRYPTOPHANOLS BAYER SCHERING PHARMA AG (DE) 2008-09-11 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 (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 ALOX5 911/4885EPHX2 3114/4885CTSL 695/4885

“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.