Acetonitrile

Acetonitrile

SCHEMBL5718839

CC#N.COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(OC(=O)C(F)(F)F)c(=O)n2C

nearest known ligand 0.40

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 9/20 0.40
L3MBTL1 Q9Y468 2/20 0.39
FAP Q12884 3/20 0.39
HTR1A P08908 4/20 0.39
HTR2A P28223 4/20 0.39
ALDH1A1 P00352 1/20 0.37
HTR3E A5X5Y0 1/20 0.37
HTR3B O95264 1/20 0.37
ADRB1 P08588 1/20 0.37
DRD2 P14416 1/20 0.37
CYP2C19 P33261 1/20 0.37
DRD3 P35462 1/20 0.37
HTR3A P46098 1/20 0.37
HTR6 P50406 1/20 0.37
HTR3D Q70Z44 1/20 0.37
HTR3C Q8WXA8 1/20 0.37
SIGMAR1 Q99720 1/20 0.37
LMNA P02545 1/20 0.37
MAPT P10636 1/20 0.37

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
Trifluoroacetic Acid SCHEMBL5719051 0.84 DPP4 (0.53) DPP4L3MBTL1HTR1AHTR2AALDH1A1
Trifluoroacetic Acid SCHEMBL5718843 0.82 DPP4 (0.47) DPP4L3MBTL1FAPHTR1AHTR2A
SCHEMBL5718995 0.82 DPP4 (0.44) DPP4L3MBTL1FAPHTR1AHTR2A
SCHEMBL5718813 0.81 DPP4 (0.52) DPP4L3MBTL1HTR1AHTR2AALDH1A1
SCHEMBL5789590 0.81 DPP4 (0.59) DPP4L3MBTL1HTR1AHTR2AALDH1A1
SCHEMBL5776754 0.80 DPP4 (0.39) DPP4L3MBTL1FAPHTR1AHTR2A
Trifluoroacetic Acid SCHEMBL5718991 0.80 DPP4 (0.47) DPP4L3MBTL1FAPHTR1AHTR2A
Trifluoroacetic Acid SCHEMBL5719382 0.79 ADORA1 (0.50) DPP4L3MBTL1FAP
Trifluoroacetic Acid SCHEMBL5719549 0.79 DPP4 (0.42) DPP4L3MBTL1FAPHTR1AHTR2A
Trifluoroacetic Acid SCHEMBL5719143 0.79 DPP4 (0.53) DPP4L3MBTL1FAPALDH1A1MAPT

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
EP-1338595-B1 Xanthine derivatives as DPP-IV inhibitors EISAI CO LTD (JP) 2006-05-03 EP disclosed
EP-1557165-A1 COMBINATION DRUG Eisai Co., Ltd. (JP) 2005-07-27 EP disclosed
US-20040082570-A1 Xanthine derivative and DPPIV inhibitor EISAI CO., LTD. (JP) 2004-04-29 US disclosed
EP-1338595-A2 Xanthine derivatives as DPP-IV inhibitors Eisai Co., Ltd. (JP) 2003-08-27 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-20040082570-A1 Xanthine derivative and DPPIV inhibitor DPP4, DPP9, DPP7 DPP4 1/4885L3MBTL1 1200/4885FAP 402/4885

“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.