SCHEMBL115758

SCHEMBL115758

C=C[C@@H]1C[C@@H](OCc2ccc(OC)cc2)CN1C(=O)OCc1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
ELANE P08246 6/20 0.44
F2 P00734 3/20 0.44
CTSG P08311 2/20 0.44
TP53 P04637 1/20 0.44
CHRM5 P08912 1/20 0.43
CHRM1 P11229 1/20 0.43
CHRM3 P20309 1/20 0.43
P2RX4 Q99571 1/20 0.43
HCRTR2 O43614 1/20 0.42
MMP1 P03956 1/20 0.42
MMP3 P08254 1/20 0.42
MMP7 P09237 1/20 0.42
MMP9 P14780 1/20 0.42
MMP13 P45452 1/20 0.42
BDKRB2 P30411 1/20 0.41

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
SCHEMBL3402980 1.00 ALDH1A1 (0.44) ALDH1A1NPSR1ELANEF2CTSG
SCHEMBL3398953 0.92 ALDH1A1 (0.46) ALDH1A1NPSR1TP53CHRM5CHRM1
SCHEMBL116053 0.92 ALDH1A1 (0.46) ALDH1A1NPSR1TP53CHRM5CHRM1
SCHEMBL178628 0.88 ABCB1 (0.44) ALDH1A1NPSR1ELANEF2CTSG
SCHEMBL18569448 0.86 ELANE (0.50) ELANEF2CTSGHCRTR2
SCHEMBL16402963 0.86 ELANE (0.50) ELANEF2CTSGHCRTR2
SCHEMBL116041 0.84 AGTR2 (0.48) ALDH1A1NPSR1TP53CHRM5CHRM1
SCHEMBL116032 0.83 BDKRB2 (0.47) ALDH1A1NPSR1TP53CHRM5CHRM1
SCHEMBL3400542 0.83 ABCB1 (0.45) ALDH1A1NPSR1TP53CHRM5CHRM1
SCHEMBL115938 0.83 ABCB1 (0.45) ALDH1A1NPSR1TP53CHRM5CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2012-03-08 US disclosed
US-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2012-03-08 US disclosed
US-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2012-03-08 US disclosed
EP-2250171-A2 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS Achaogen, Inc. (US) 2010-11-17 EP disclosed
WO-2009137130-A2 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2009-11-12 WO disclosed
WO-2009137130-A2 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2009-11-12 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 (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-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS RECQL, BLVRB, NQO2 ALDH1A1 1678/4885NPSR1 2407/4885ELANE 805/4885

“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.