SCHEMBL13820105

SCHEMBL13820105

NCC(N)C(=O)Nc1cccc(C#Cc2c(F)c(F)nc(F)c2F)c1

nearest known ligand 0.48

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTPN11 Q06124 1/20 0.40
▸ GRM5 P41594 1/20 0.37
▸ GFER P55789 1/20 0.37
▸ KDR P35968 4/20 0.36
▸ IKBKB O14920 2/20 0.35
▸ ROCK2 O75116 1/20 0.35
▸ PDGFRB P09619 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL13820179 0.89 LTA4H (0.44) PTPN11GRM5KDR
SCHEMBL13820111 0.89 LTA4H (0.44) PTPN11GRM5KDR
Hydrochloric Acid SCHEMBL13717543 0.88 LTA4H (0.43) PTPN11GRM5KDR
Hydrochloric Acid SCHEMBL13717545 0.88 LTA4H (0.43) PTPN11GRM5KDR
SCHEMBL13717004 0.86 RAB9A (0.37) ROCK2SMN1; SMN2
SCHEMBL13717008 0.86 RAB9A (0.37) ROCK2SMN1; SMN2
SCHEMBL13820137 0.81 RAB9A (0.33) ROCK2SMN1; SMN2
SCHEMBL13717147 0.80 GRM5 (0.56) PTPN11GRM5IKBKBSMN1; SMN2
SCHEMBL13820104 0.80 GRM5 (0.38) PTPN11GRM5GFERKDRIKBKB
SCHEMBL13820140 0.78 RAB9A (0.33) ROCK2SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8927728-B2 Dipeptide acetylene conjugates and a method for photocleavage of double strand DNA by dipeptide acetylene conjugates The Florida State University Research Foundation, Inc. (US) 2015-01-06 — — US disclosed
US-20120288940-A1 DIPEPTIDE ACETYLENE CONJUGATES AND A METHOD FOR PHOTOCLEAVAGE OF DOUBLE STRAND DNA BY DIPEPTIDE ACETYLENE CONJUGATES The Florida State University Research Foundation, Inc. (US) 2012-11-15 — — 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-20120288940-A1 DIPEPTIDE ACETYLENE CONJUGATES AND A METHOD FOR PHOTOCLEAVAGE OF DOUBLE STRAND DNA BY DIPEPTIDE ACETYLENE CONJUGATES DNPEP, DCLRE1A, PCNA PTPN11 4588/4885GRM5 4498/4885GFER 1468/4885

“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.

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