SCHEMBL424727

SCHEMBL424727

COC(=O)c1ccc([N+](=O)[O-])cc1CSC(C)(C)C

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.46
POLB P06746 4/20 0.44
LMNA P02545 4/20 0.43
SMN1; SMN2 Q16637 3/20 0.43
HPGD P15428 2/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
ADRB2 P07550 2/20 0.43
ADRB1 P08588 2/20 0.43
ADRB3 P13945 2/20 0.43
HTT P42858 2/20 0.43
TDP1 Q9NUW8 1/20 0.43
GNRHR P30968 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
CYP2C19 P33261 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
SCHEMBL425309 0.87 SMN1; SMN2 (0.56) ALDH1A1SMN1; SMN2HPGDADRB2ADRB1
SCHEMBL16961496 0.82 ALDH1A1 (0.50) ALDH1A1POLBLMNASMN1; SMN2HTT
SCHEMBL33884 0.81 ALDH1A1 (0.49) ALDH1A1POLBLMNASMN1; SMN2HTT
SCHEMBL14612621 0.81 ALDH1A1 (0.49) ALDH1A1POLBLMNASMN1; SMN2HTT
SCHEMBL7582272 0.80 NR4A2 (0.43) ALDH1A1LMNAHPGDL3MBTL1CYP2C19
SCHEMBL427228 0.80 GAA (0.56) ALDH1A1LMNASMN1; SMN2HPGDADRB2
SCHEMBL4098621 0.80 PDGFRB (0.58) ALDH1A1POLBLMNASMN1; SMN2HTT
SCHEMBL30221693 0.78 POLB (0.49) ALDH1A1POLBLMNASMN1; SMN2HPGD
SCHEMBL27421087 0.78 ALDH1A1 (0.47) ALDH1A1POLBLMNASMN1; SMN2HTT
SCHEMBL19511223 0.77 POLB (0.50) ALDH1A1POLBLMNASMN1; SMN2HTT

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-8383654-B2 Heterocyclic antagonists of prostaglandin D2 receptors PANMIRA PHARMACEUTICALS, LLC (US) 2013-02-26 US disclosed
US-20120022119-A1 HETEROCYCLIC ANTAGONISTS OF PROSTAGLANDIN D2 RECEPTORS AMIRA PHARMACEUTICALS, INC. (US) 2012-01-26 US disclosed
US-20110190227-A1 Antagonists of Prostaglandin D2 Receptors AMIRA PHARMACEUTICALS, INC. (US) 2011-08-04 US disclosed
US-20110190227-A1 Antagonists of Prostaglandin D2 Receptors AMIRA PHARMACEUTICALS, INC. (US) 2011-08-04 US disclosed
US-20110190227-A1 Antagonists of Prostaglandin D2 Receptors AMIRA PHARMACEUTICALS, INC. (US) 2011-08-04 US disclosed
WO-2010057118-A2 HETEROCYCLIC ANTAGONISTS OF PROSTAGLANDIN D2 RECEPTORS AMIRA PHARMACEUTICALS, INC. (US) 2010-05-20 WO disclosed
WO-2010003127-A2 ANTAGONISTS OF PROSTAGLANDIN D2 RECEPTORS AMIRA PHARMACEUTICALS, INC. (US) 2010-01-07 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-20120022119-A1 HETEROCYCLIC ANTAGONISTS OF PROSTAGLANDIN D2 RECEPTORS PTGDR, PTGDR2, PTGER2 ALDH1A1 2007/4885POLB 3318/4885LMNA 2485/4885
US-20110190227-A1 Antagonists of Prostaglandin D2 Receptors PTGDR, PTGDR2, PTGER2 ALDH1A1 2155/4885POLB 3070/4885LMNA 2161/4885

“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.