SCHEMBL16200857

SCHEMBL16200857

C#CCCNC1CCCCC1

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.40
RAD52 P43351 1/20 0.40
CXCR4 P61073 8/20 0.39
CXCL12 P48061 1/20 0.39
ALDH1A1 P00352 1/20 0.36
HSD17B10 Q99714 1/20 0.36
HRH3 Q9Y5N1 3/20 0.36
TAAR1 Q96RJ0 1/20 0.36
DPP7 Q9UHL4 1/20 0.35
DPP4 P27487 1/20 0.35
PABPC1 P11940 1/20 0.34
HRH4 Q9H3N8 1/20 0.33

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
SCHEMBL1485009 0.98 RAD52 (0.37) KDM4ERAD52CXCR4CXCL12ALDH1A1
SCHEMBL10780965 0.93
SCHEMBL25032534 0.84 CXCR4 (0.42) RAD52CXCR4CXCL12ALDH1A1HRH3
SCHEMBL20389859 0.81 CXCR4 (0.51) KDM4ERAD52CXCR4CXCL12HRH3
SCHEMBL6160369 0.77 DPP4 (0.40) KDM4ERAD52CXCR4CXCL12ALDH1A1
SCHEMBL3167403 0.77 DPP4 (0.40) KDM4ERAD52CXCR4CXCL12ALDH1A1
SCHEMBL1779849 0.77 RAD52 (0.56) KDM4ERAD52CXCR4CXCL12ALDH1A1
SCHEMBL455085 0.77 RAD52 (0.56) KDM4ERAD52CXCR4CXCL12ALDH1A1
Hydrochloric Acid SCHEMBL2661264 0.77 ALDH1A1 (0.37) KDM4EALDH1A1
Hydrochloric Acid SCHEMBL2661266 0.77 ALDH1A1 (0.37) KDM4EALDH1A1

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
US-20150038479-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. 2015-02-05 US disclosed
US-20150038482-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. 2015-02-05 US disclosed
US-8927724-B2 Isoxazole beta-lactamase inhibitors CUBIST PHARMACEUTICALS, INC. (US) 2015-01-06 US disclosed
US-20140323459-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. 2014-10-30 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 (3 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-20150038482-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS ALPL, MGAM, PEPD KDM4E 2756/4885RAD52 3281/4885CXCR4 1852/4885
US-20150038479-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS ALPL, MGAM, PEPD KDM4E 2756/4885RAD52 3281/4885CXCR4 1852/4885
US-20140323459-A1 ISOXAZOLE BETA-LACTAMASE INHIBITORS ALPL, MGAM, PEPD KDM4E 2756/4885RAD52 3281/4885CXCR4 1852/4885

“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.