SCHEMBL800614

SCHEMBL800614

CC(C)/C=C(\Cc1ccc(OCCN)cc1)C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 1/20 0.44
ITGB3 P05106 3/20 0.42
ITGA2B P08514 3/20 0.42
CYP19A1 P11511 5/20 0.41
ESR1 P03372 3/20 0.40
ESR2 Q92731 3/20 0.40
CYP3A4 P08684 2/20 0.40
TAAR1 Q96RJ0 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2A6 P11509 1/20 0.40
CYP3A5 P20815 1/20 0.40

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
SCHEMBL800089 0.84 CYP19A1 (0.43) CYP19A1CYP3A4CYP1A2
SCHEMBL800784 0.83 ALDH1A1 (0.49) CYP19A1
SCHEMBL800506 0.82 NPC1 (0.42)
SCHEMBL800077 0.81 HTT (0.54) CYP3A4
SCHEMBL800118 0.78 CA2 (0.52) ESR1ESR2CYP3A4TAAR1
SCHEMBL800616 0.77 TBXAS1 (0.68) LTA4H
SCHEMBL800484 0.76 CYP3A4 (0.58) CYP3A4CYP1A2
SCHEMBL926518 0.76 LTA4H (0.58) LTA4HITGB3ITGA2BTAAR1
SCHEMBL10193658 0.76 LTA4H (0.44) LTA4HITGB3ITGA2BCYP19A1TAAR1
SCHEMBL800076 0.76 PLA2G10 (0.45) CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS MEIJI SEIKA KAISHA (JP) 2016-06-02 US disclosed
US-9260375-B2 Metallo-β-lactamase inhibitors MEIJI SEIKA KAISHA, LTD. (JP) 2016-02-16 US disclosed
US-9115079-B2 NDM inhibitor MEIJI SEIKA PHARMA CO., LTD. (JP) 2015-08-25 US disclosed
US-20140221330-A1 NDM INHIBITOR MEIJI SEIKA PHARMA CO., LTD. (JP) 2014-08-07 US disclosed
US-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS CHIKAUCHI KEN (JP) 2012-03-22 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-20120071457-A1 METALLO-BETA-LACTAMASE INHIBITORS ME1, MGAM, GAA LTA4H 803/4885ITGB3 4794/4885ITGA2B 3950/4885
US-20140221330-A1 NDM INHIBITOR MGAM, NQO1, NQO2 LTA4H 639/4885ITGB3 4710/4885ITGA2B 4281/4885
US-20160151322-A1 METALLO-B-LACTAMASE INHIBITORS ME1, MGAM, MANBA LTA4H 842/4885ITGB3 4801/4885ITGA2B 3649/4885

“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.