SCHEMBL16645298

SCHEMBL16645298

CCC(=O)NCc1cn(CCOCCOCCOCCNC(C)=O)nn1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GLS O94925 1/20 0.42
GBA1 P04062 3/20 0.40
LGALS3 P17931 1/20 0.37
NOTUM Q6P988 1/20 0.37
DRD2 P14416 3/20 0.36
MMP2 P08253 2/20 0.36
MMP9 P14780 2/20 0.36
MMP8 P22894 2/20 0.36
MMP13 P45452 2/20 0.36
DGAT1 O75907 4/20 0.35
F2RL1 P55085 1/20 0.35
ABCB1 P08183 1/20 0.35
ABCC1 P33527 1/20 0.35
ABCG2 Q9UNQ0 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
SCHEMBL2358722 0.88 GBA1 (0.38) GBA1LGALS3DRD2MMP2MMP9
SCHEMBL13695965 0.84 DGAT1 (0.45) DRD2MMP2MMP9MMP8MMP13
SCHEMBL22396008 0.84 DGAT1 (0.37) GBA1LGALS3DRD2MMP2MMP9
SCHEMBL15096376 0.84 GBA1 (0.37) GBA1LGALS3NOTUMDRD2MMP2
SCHEMBL26701585 0.83 NOTUM (0.38) GBA1LGALS3NOTUMDRD2MMP2
SCHEMBL26510481 0.83 GBA1 (0.38) GLSGBA1LGALS3NOTUMDRD2
SCHEMBL22381488 0.82 NOTUM (0.41) GBA1LGALS3NOTUMMMP2MMP9
SCHEMBL24894086 0.81 DRD2 (0.47) GBA1DRD2
SCHEMBL26700073 0.81 LGALS3 (0.40) GLSGBA1LGALS3MMP2MMP9
SCHEMBL25978189 0.80 GBA1 (0.48) GBA1DRD2

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-20160022794-A1 SIDEROPHORE-BASED IMMUNIZATION AGAINST GRAM-NEGATIVE BACTERIA MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2016-01-28 US disclosed
US-20150105337-A1 ENTEROBACTIN CONJUGATES AND USES THEREOF MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-04-16 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 (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-20150105337-A1 ENTEROBACTIN CONJUGATES AND USES THEREOF BTD, VIP, SLC10A2 GLS 2704/4885GBA1 712/4885LGALS3 2542/4885
US-20160022794-A1 SIDEROPHORE-BASED IMMUNIZATION AGAINST GRAM-NEGATIVE BACTERIA SLC40A1, SFXN1, SLC75A1 GLS 1237/4885GBA1 832/4885LGALS3 1128/4885

“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.