SCHEMBL126725

SCHEMBL126725

[CH2]CC(C)(C)OCCCC

nearest known ligand 0.36

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 1/20 0.36
ADRB1 P08588 1/20 0.36
ADRB3 P13945 1/20 0.36
TSHR P16473 2/20 0.32
CYP3A4 P08684 1/20 0.32
HPGD P15428 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30

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
SCHEMBL12477123 0.91 TSHR (0.36) TSHRCA1CA2
SCHEMBL127165 0.84
SCHEMBL126371 0.81 ADRB2 (0.33) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL27996797 0.80 TSHR (0.37) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL3290589 0.79 TSHR (0.41) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL8987497 0.79 ADRB2 (0.39) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL30940577 0.77 ADRB2 (0.38) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL11003484 0.75 TSHR (0.42) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL13825811 0.75 ADRB2 (0.36) ADRB2ADRB1ADRB3TSHRCYP3A4
SCHEMBL7447362 0.75 CYP3A4 (0.37) ADRB2ADRB1ADRB3TSHRCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108026067-B 6-amino-quinoline-3-carbonitriles as COT modulators 吉利德科学公司 2021-01-12 CN disclosed
US-8450319-B2 Pyrrolopyridazinone compound UBE INDUSTRIES, LTD. (JP) 2013-05-28 US disclosed
EP-1982986-B1 PYRROLOPYRIDAZINONE COMPOUND AS PDE4 INHIBITOR UBE INDUSTRIES (JP) 2012-03-07 EP disclosed
CN-101374844-A Pyrrolopyridazinone compound UBE INDUSTRIES (JP) 2009-02-25 CN disclosed
US-20090036453-A1 Pyrrolopyridazinone Compound UBE INDUSTRIES, LTD. (JP) 2009-02-05 US disclosed
EP-1982986-A1 PYRROLOPYRIDAZINONE COMPOUND Ube Industries, Ltd. (JP) 2008-10-22 EP disclosed
EP-1786552-A1 METHOD OF MAKING POLYMER MONOLITH COMPOSITE SUBSTRATE AND RESULTING SUBSTRATE AS WELL AS BEADS AND BEAD ARRAY Applera Corporation (US) 2007-05-23 EP disclosed
US-20060078983-A1 Polymer monolith substrate APPLERA CORPORATION (US) 2006-04-13 US disclosed
WO-2006026378-A1 METHOD OF MAKING POLYMER MONOLITH COMPOSITE SUBSTRATE AND RESULTING SUBSTRATE AS WELL AS BEADS AND BEAD ARRAY APPLERA CORPORATION (US) 2006-03-09 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-20090036453-A1 Pyrrolopyridazinone Compound CBR3, CBR1, CYC1 ADRB2 335/4885ADRB1 371/4885ADRB3 163/4885

“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.