SCHEMBL13785

SCHEMBL13785

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

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.41
HSD17B10 Q99714 1/20 0.41
DRD3 P35462 11/20 0.40
DRD2 P14416 10/20 0.40
DRD4 P21917 10/20 0.40
HTR1A P08908 2/20 0.40
ADRA2A P08913 2/20 0.40
DRD1 P21728 2/20 0.40
DRD5 P21918 2/20 0.40
HTR2A P28223 2/20 0.40
ADRA1A P35348 2/20 0.40
GAA P10253 1/20 0.40
FAAH O00519 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
ALDH1A1 P00352 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
SCHEMBL14064 0.97 GAA (0.42) KDM4EHSD17B10DRD3DRD2DRD4
SCHEMBL13626 0.95 FAAH (0.41) DRD3DRD2DRD4HTR1AADRA2A
SCHEMBL14021 0.94 FAAH (0.41) DRD3DRD2DRD4HTR1AADRA2A
SCHEMBL17354479 0.91 KDM4E (0.41) KDM4EHSD17B10DRD3DRD2DRD4
SCHEMBL13788 0.90 GBA1 (0.36) DRD3DRD2DRD4HTR1AADRA2A
SCHEMBL14850238 0.89 ALDH1A1 (0.35) KDM4EHSD17B10DRD3DRD2DRD4
SCHEMBL14850229 0.88 GAA (0.40) KDM4EHSD17B10DRD3DRD2DRD4
SCHEMBL17354362 0.87 KMT2A (0.49) KDM4EHSD17B10DRD3DRD2DRD4
SCHEMBL13541 0.87 HTR1A (0.38) DRD3DRD2DRD4HTR1AADRA2A
SCHEMBL14117 0.86 HTR1A (0.38) DRD3DRD2DRD4HTR1AADRA2A

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 KDM4E 4344/4885HSD17B10 1504/4885DRD3 1527/4885
US-20160031828-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT KDM4E 4344/4885HSD17B10 1504/4885DRD3 1527/4885

“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.