SCHEMBL5404108

SCHEMBL5404108

O=C(O)C#CCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.49
CYP2C19 P33261 3/20 0.47
CYP1A2 P05177 2/20 0.47
LOXL2 Q9Y4K0 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
ALDH1A1 P00352 2/20 0.46
MAPT P10636 2/20 0.46
MEN1 O00255 1/20 0.46
HSP90AA1 P07900 1/20 0.46
OPRK1 P41145 1/20 0.46
KMT2A Q03164 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
GSK3B P49841 1/20 0.46
GAA P10253 1/20 0.45
PKM P14618 1/20 0.45
CES1 P23141 2/20 0.44
IDO1 P14902 2/20 0.43
CES2 O00748 1/20 0.43
SRD5A2 P31213 1/20 0.43
CRHBP P24387 1/20 0.43

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
SCHEMBL25338479 0.80 MAPT (0.67) TDP1ALDH1A1MAPTMEN1HSP90AA1
SCHEMBL1982414 0.77 ALDH1A1 (0.63) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL11689839 0.77 LOXL2 (0.52) TSHRCYP2C19CYP1A2LOXL2ALDH1A1
SCHEMBL16246201 0.77 LOXL2 (0.57) TSHRCYP2C19CYP1A2LOXL2ALDH1A1
SCHEMBL4223676 0.75 LOXL2 (0.59) TSHRCYP2C19CYP1A2LOXL2ALDH1A1
SCHEMBL523810 0.74 LOXL2 (0.57) TSHRCYP2C19CYP1A2LOXL2ALDH1A1
SCHEMBL30486033 0.74 FFAR1 (0.47) TSHRCYP1A2TDP1MAPTMEN1
SCHEMBL30643815 0.72 CYP2C19 (0.64) TSHRCYP2C19CYP1A2LOXL2TDP1
SCHEMBL76204 0.72 CYP2C19 (0.64) TSHRCYP2C19CYP1A2LOXL2TDP1
SCHEMBL4521415 0.72 PYCR1 (0.57) TSHRCYP2C19CYP1A2LOXL2ALDH1A1

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-7186752-B2 Derivatives of N-(iminomethyl)amines, their preparation, their use as medicaments and the pharmaceutical compositions containing them SCRAS (FR) 2007-03-06 US disclosed
US-20050197329-A1 Derivatives of N-(iminomethyl)amines, their preparation, their use as medicaments and the pharmaceutical compositions containing them SCRAS 2005-09-08 US disclosed
EP-0050927-B1 THE PREPARATION OF BETA-LACTAM ANTIBIOTICS BEECHAM GROUP PLC (GB) 1985-03-27 EP disclosed
US-4438036-A β-Lactam antibiotics their preparation and their use BEECHAM GROUP LIMITED (GB) 1984-03-20 US disclosed
EP-0050927-A1 The preparation of beta-lactam antibiotics BEECHAM GROUP PLC (GB) 1982-05-05 EP 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 (1 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-20050197329-A1 Derivatives of N-(iminomethyl)amines, their preparation, their use as medicaments and the pharmaceutical compositions containing them NOS1, NOS2, NOS3 TSHR 2044/4885CYP2C19 315/4885CYP1A2 377/4885

“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.