SCHEMBL401063

SCHEMBL401063

CCCCCCNCc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 4/20 0.43
S1PR3 Q99500 4/20 0.43
S1PR2 O95136 3/20 0.43
LPAR2 Q9HBW0 2/20 0.43
PPARG P37231 1/20 0.42
LMNA P02545 1/20 0.42
S1PR4 O95977 1/20 0.41
PLG P00747 1/20 0.41
HDAC3 O15379 1/20 0.40
HDAC1 Q13547 1/20 0.40
HDAC2 Q92769 1/20 0.40
HDAC8 Q9BY41 1/20 0.40

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
SCHEMBL399446 0.99 S1PR2 (0.41) S1PR1S1PR3S1PR2LPAR2PPARG
SCHEMBL404969 0.96 L3MBTL1 (0.40)
SCHEMBL405183 0.92 L3MBTL1 (0.43)
SCHEMBL1109261 0.91 HRH4 (0.51) S1PR1S1PR3S1PR2LPAR2PPARG
SCHEMBL1912291 0.90 HRH4 (0.52) S1PR1S1PR3S1PR2LPAR2LMNA
SCHEMBL403650 0.90 HDAC1 (0.42) HDAC1
SCHEMBL404763 0.89
SCHEMBL461485 0.88 ALK (0.38)
SCHEMBL404832 0.88 HDAC6 (0.42)
SCHEMBL461000 0.87 ACACB (0.43)

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8153843-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2012-04-10 US disclosed
US-8153843-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2012-04-10 US disclosed
US-8101640-B2 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2012-01-24 US disclosed
US-8084615-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2011-12-27 US disclosed
US-8084615-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2011-12-27 US disclosed
US-7989660-B2 BACTERICIDE AGAINST GRAMNEGATIVE BACTERIA; RESPIARATORY SYSTEM DISORDERS NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2011-08-02 US disclosed
US-7989660-B2 BACTERICIDE AGAINST GRAMNEGATIVE BACTERIA; RESPIARATORY SYSTEM DISORDERS NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2011-08-02 US disclosed
US-20110172174-A1 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS INC. 2011-07-14 US disclosed
US-20100324025-A1 Antibacterial Agents UNIVERSITY OF WASHINGTON (US) 2010-12-23 US disclosed
US-20100324025-A1 Antibacterial Agents UNIVERSITY OF WASHINGTON (US) 2010-12-23 US disclosed
US-20090247506-A1 Antibacterial agents CHIRON CORPORATION 2009-10-01 US disclosed
US-20090163496-A1 ANTIBACTERIAL AGENTS UNIVERSITY OF WASHINGTON (US) 2009-06-25 US disclosed
US-20090163496-A1 ANTIBACTERIAL AGENTS UNIVERSITY OF WASHINGTON (US) 2009-06-25 US disclosed
US-20080269221-A1 ANTIBACTERIAL AGENTS NOVARTIS VACCINES AND DIAGNOSTICS, INC. 2008-10-30 US disclosed
US-20080269221-A1 ANTIBACTERIAL AGENTS NOVARTIS VACCINES AND DIAGNOSTICS, INC. 2008-10-30 US disclosed
US-7358359-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2008-04-15 US disclosed
US-7358359-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2008-04-15 US disclosed
US-20070244197-A1 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2007-10-18 US disclosed
US-20070244197-A1 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2007-10-18 US disclosed
US-20060154988-A1 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2006-07-13 US 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 (7 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-20070244197-A1 Antibacterial agents MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20090247506-A1 Antibacterial agents MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20110172174-A1 Antibacterial agents MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20080269221-A1 ANTIBACTERIAL AGENTS MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20060154988-A1 Antibacterial agents MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20090163496-A1 ANTIBACTERIAL AGENTS MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885
US-20100324025-A1 Antibacterial Agents MRPL21, SI, PGLS S1PR1 2065/4885S1PR3 2773/4885S1PR2 2943/4885

“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.