SCHEMBL723612

SCHEMBL723612

NCC(CCC(=O)O)c1ccc(Cl)cc1

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABBR2 O75899 7/20 0.70
GABBR1 Q9UBS5 7/20 0.70
LMNA P02545 3/20 0.70
CYP2C9 P11712 3/20 0.70
CYP1A2 P05177 2/20 0.70
THRB P10828 2/20 0.70
CYP2D6 P10635 2/20 0.70
CYP2C19 P33261 2/20 0.70
MEN1 O00255 2/20 0.70
KMT2A Q03164 2/20 0.70
CYP3A4 P08684 1/20 0.70
ADORA3 P0DMS8 1/20 0.70
NFKB1 P19838 1/20 0.70
DRD3 P35462 1/20 0.70
BLM P54132 1/20 0.70
TSHR P16473 1/20 0.70
MAPT P10636 1/20 0.54
PMP22 Q01453 1/20 0.54
SMN1; SMN2 Q16637 1/20 0.54
NPSR1 Q6W5P4 1/20 0.54

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
SCHEMBL12027607 1.00 GABBR2 (0.70) GABBR2GABBR1LMNACYP2C9CYP1A2
SCHEMBL6255686 0.84 GABBR2 (0.67) GABBR2GABBR1LMNACYP2C9CYP1A2
SCHEMBL6281278 0.84 GABBR2 (0.67) GABBR2GABBR1LMNACYP2C9CYP1A2
Arbaclofen SCHEMBL351220 0.82 GABBR2 (1.00) GABBR2GABBR1LMNACYP2C9CYP1A2
Baclofen SCHEMBL19334 0.82 GABBR2 (1.00) GABBR2GABBR1LMNACYP2C9CYP1A2
Baclofen SCHEMBL5556250 0.82 GABBR2 (1.00) GABBR2GABBR1LMNACYP2C9CYP1A2
Baclofen SCHEMBL19333 0.82 GABBR2 (1.00) GABBR2GABBR1LMNACYP2C9CYP1A2
Baclofen SCHEMBL656539 0.81 GABBR2 (0.96) GABBR2GABBR1LMNACYP2C9CYP1A2
Baclofen SCHEMBL4915007 0.81 GABBR2 (0.96) GABBR2GABBR1LMNACYP2C9CYP1A2
Arbaclofen SCHEMBL1417519 0.81 GABBR2 (0.96) GABBR2GABBR1LMNACYP2C9CYP1A2

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
WO-2012025213-A2 NOVEL THERAPEUTIC COMPOUNDS Grünenthal GmbH (DE) 2012-03-01 WO disclosed
US-20120046272-A1 Novel Therapeutic Compounds GRUNENTHAL GMBH (DE) 2012-02-23 US disclosed
US-20120046272-A1 Novel Therapeutic Compounds GRUNENTHAL GMBH (DE) 2012-02-23 US disclosed
EP-0928790-B1 Thiazole derivatives HOFFMANN LA ROCHE (CH) 2003-03-05 EP disclosed
US-6344562-B1 ANTITUMOR AGENTS HOFFMANN-LA ROCHE INC. 2002-02-05 US disclosed
US-20020010316-A1 Thiazole derivatives ALIG LEO (CH) 2002-01-24 US disclosed
US-6320054-B1 INHIBIT BINDING OF ADHESIVE PROTEINS TO THE SURFACE OF DIFFERENT TYPES F CELL AND ACCORDINGLY INFLUENCE CELL-CELL AND CELL-MATRIX INTERACTIONS. HOFFMAN-LA ROCHE INC. 2001-11-20 US disclosed
US-6100282-A Thiazole derivatives HOFFMAN-LA ROCHE INC. (US) 2000-08-08 US disclosed
EP-0928790-A1 Thiazole derivatives F. HOFFMANN-LA ROCHE AG (CH) 1999-07-14 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 (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-20020010316-A1 Thiazole derivatives VCAM1, SOST, TGFB1 GABBR2 3531/4885GABBR1 3582/4885LMNA 3184/4885
US-20120046272-A1 Novel Therapeutic Compounds OPRL1, OPRK1, OPRM1 GABBR2 1598/4885GABBR1 1305/4885LMNA 3652/4885

“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.