SCHEMBL3545937

SCHEMBL3545937

CC(=O)OC(c1cc2n(n1)CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C2)[C@]1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@H]21

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.32
KMT2A Q03164 1/20 0.32
POLB P06746 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
PLCG1 P19174 1/20 0.31
L3MBTL1 Q9Y468 2/20 0.31
HTT P42858 2/20 0.31
RAB9A P51151 1/20 0.31
PAX8 Q06710 1/20 0.31

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
SCHEMBL3545934 1.00 NPC1 (0.32) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL5907432 0.89 NPC1 (0.38) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL3551123 0.89 NPC1 (0.31) NPC1KMT2APLCG1RAB9APAX8
SCHEMBL3551120 0.89 NPC1 (0.31) NPC1KMT2APLCG1RAB9APAX8
SCHEMBL5907431 0.88 ALDH1A1 (0.31) NPC1KMT2APOLBSMN1; SMN2L3MBTL1
SCHEMBL2928562 0.88 PLCG1 (0.34) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL4793435 0.88 HTT (0.32) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL3553099 0.88 HTT (0.32) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL3546268 0.87 POLB (0.32) NPC1KMT2APOLBSMN1; SMN2PLCG1
SCHEMBL3548893 0.86 POLB (0.32) NPC1KMT2APOLBSMN1; SMN2PLCG1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7812014-B2 Bicyclic 6-alkylidene-penems as β-lactamase inhibitors WYETH LLC (US) 2010-10-12 US disclosed
US-20080312203-A1 Bicyclic 6-Alkylidene-Penems as Beta-Lactamase Inhibitors WYETH (US) 2008-12-18 US disclosed
EP-1988093-A1 Bicyclic 6-alkylidene-penems as beta-lactamases inhibitors Wyeth a Corporation of the State of Delaware (US) 2008-11-05 EP disclosed
US-20060276445-A1 Bicyclic 6-alkylidene-penems as class-D beta-lactamases inhibitors WYETH (US) 2006-12-07 US disclosed
US-20060217361-A1 Bicyclic 6-alkylidene-penems as beta-lactamase inhibitors WYETH (US) 2006-09-28 US disclosed
US-7112582-B2 Bicyclic 6-alkylidene-penems as β-lactamase inhibitors WYETH (US) 2006-09-26 US disclosed
EP-1499621-A1 BICYCLIC 6-ALKYLIDENE-PENEMS AS BETA-LACTAMASES INHIBITORS Wyeth (US) 2005-01-26 EP disclosed
US-20040132708-A1 Process for preparing 6-alkylidene penem derivatives WYETH 2004-07-08 US disclosed
US-20040077622-A1 Bicyclic 5-alkylidene-penems as beta lactamases inhibitors WYETH 2004-04-22 US disclosed
WO-2003093279-A1 BICYCLIC 6-ALKYLIDENE-PENEMS AS ß-LACTAMASES INHIBITORS WYETH (US) 2003-11-13 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 (5 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-20040132708-A1 Process for preparing 6-alkylidene penem derivatives PGM2, BPGM, MRPL21 NPC1 800/4885KMT2A 3127/4885POLB 338/4885
US-20060276445-A1 Bicyclic 6-alkylidene-penems as class-D beta-lactamases inhibitors PEPD, MGAM, PGLS NPC1 2612/4885KMT2A 803/4885POLB 886/4885
US-20060217361-A1 Bicyclic 6-alkylidene-penems as beta-lactamase inhibitors PGLS, BPGM, B2M NPC1 1707/4885KMT2A 1229/4885POLB 376/4885
US-20040077622-A1 Bicyclic 5-alkylidene-penems as beta lactamases inhibitors PGLS, BPGM, B2M NPC1 1173/4885KMT2A 1332/4885POLB 453/4885
US-20080312203-A1 Bicyclic 6-Alkylidene-Penems as Beta-Lactamase Inhibitors PGLS, PEPD, B2M NPC1 2248/4885KMT2A 878/4885POLB 329/4885

“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.