SCHEMBL6748756

SCHEMBL6748756

C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)Br

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.50
MAPK1 P28482 1/20 0.50
ADRB2 P07550 2/20 0.49
ADRB1 P08588 2/20 0.49
ADRB3 P13945 2/20 0.49
KMT2A Q03164 2/20 0.49
MEN1 O00255 1/20 0.49
CES1 P23141 1/20 0.49
L3MBTL1 Q9Y468 2/20 0.48
CA1 P00915 2/20 0.47
CA2 P00918 2/20 0.47
TDP1 Q9NUW8 1/20 0.47
PKM P14618 1/20 0.47
GSK3B P49841 1/20 0.46
ALDH1A1 P00352 2/20 0.46
KDM4E B2RXH2 1/20 0.46
LMNA P02545 1/20 0.46
TP53 P04637 1/20 0.46
MAPT P10636 1/20 0.46
HPGD P15428 1/20 0.46

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
SCHEMBL7139625 1.00 POLB (0.50) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL15081351 0.84 KMT2A (0.50) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL4809726 0.83 ALDH1A1 (0.60) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL9420685 0.82 ADRB2 (0.56) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL14928501 0.82 L3MBTL1 (0.52) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL14928880 0.82 L3MBTL1 (0.52) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL28754539 0.81 ALDH1A1 (0.53) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL16169034 0.81 MAPK1 (0.53) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL14923550 0.80 ADRB2 (0.48) POLBMAPK1ADRB2ADRB1ADRB3
SCHEMBL696757 0.79 L3MBTL1 (0.55) POLBMAPK1ADRB2ADRB1ADRB3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6703506-B2 DIOXOLANE DERIVATIVES AND INTERMEDIATES JANSSEN PHARMACEUTICA, N.V. (BE) 2004-03-09 US disclosed
US-20030158210-A1 Amino acid ester containing azole antifungals MEERPOEL LIEVEN (BE) 2003-08-21 US disclosed
US-6512116-B2 No drug resistance; intravenous JANSSEN PHARMACEUTICA NV (BE) 2003-01-28 US disclosed
US-20010039281-A1 Amino acid ester containing azole antifungals MEERPOEL LIEVEN (BE) 2001-11-08 US disclosed
US-6262052-B1 Amino acid ester containing azole antifungals JANSSEN PHARMACEUTICA N.V. (BE) 2001-07-17 US disclosed
EP-0958289-A1 AMINO ACID ESTER CONTAINING AZOLE ANTIFUNGALS JANSSEN PHARMACEUTICA N.V. (BE) 1999-11-24 EP disclosed
WO-1998034934-A1 AMINO ACID ESTER CONTAINING AZOLE ANTIFUNGALS JANSSEN PHARMACEUTICA N.V. (BE) 1998-08-13 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 (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-20030158210-A1 Amino acid ester containing azole antifungals DAO, SLC7A1, IL4I1 POLB 3755/4885MAPK1 1083/4885ADRB2 2139/4885
US-20010039281-A1 Amino acid ester containing azole antifungals DAO, SLC7A1, IL4I1 POLB 3755/4885MAPK1 1083/4885ADRB2 2139/4885

“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.