SCHEMBL13788

SCHEMBL13788

NCCCN1CCCN(c2c[nH]c(NC(=O)Nc3ccccc3OC(F)(F)F)nc2=O)CC1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GBA1 P04062 1/20 0.36
DRD2 P14416 7/20 0.36
DRD4 P21917 7/20 0.36
DRD3 P35462 7/20 0.36
HTR1A P08908 4/20 0.36
ADRA1A P35348 3/20 0.36
ADRA2A P08913 2/20 0.36
DRD1 P21728 2/20 0.36
DRD5 P21918 2/20 0.36
HTR2A P28223 2/20 0.36
GAA P10253 2/20 0.36
NPSR1 Q6W5P4 1/20 0.36
PDGFRB P09619 1/20 0.35
KDR P35968 1/20 0.35
HTR7 P34969 2/20 0.35
MAPT P10636 1/20 0.35
MAPK1 P28482 1/20 0.35
ADRA1D P25100 1/20 0.35
ADRA1B P35368 1/20 0.35

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
SCHEMBL13541 0.97 HTR1A (0.38) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL14117 0.94 HTR1A (0.38) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL13902 0.94 BACE1 (0.38) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL17354470 0.90 MAPT (0.39) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL13785 0.90 KDM4E (0.41) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL14191 0.87 GAA (0.36) GBA1GAAKDRMAPT
SCHEMBL17486549 0.86 ADRA1A (0.39) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL14064 0.86 GAA (0.42) DRD2DRD4DRD3HTR1AADRA1A
SCHEMBL14850249 0.86 P2RY1 (0.34) GBA1DRD2DRD3MAPT
SCHEMBL13626 0.86 FAAH (0.41) DRD2DRD4DRD3HTR1AADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9845297-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2017-12-19 US disclosed
US-9845297-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2017-12-19 US disclosed
US-20160031828-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2016-02-04 US disclosed
US-9216979-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-12-22 US disclosed
US-9216979-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-12-22 US disclosed
US-20130090326-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2013-04-11 US disclosed
WO-2011047323-A2 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME RIB-X PHARMACEUTICALS, INC. (US) 2011-04-21 WO 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 (2 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-20130090326-A1 Antimicrobial Compounds and Methods of Making and Using the Same MPO, LPO, CAT GBA1 1335/4885DRD2 2468/4885DRD4 1455/4885
US-20160031828-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT GBA1 1335/4885DRD2 2468/4885DRD4 1455/4885

“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.