SCHEMBL1543357

SCHEMBL1543357

CC(C)(C)OC(=O)c1ccc(-c2cc(F)cc(F)c2)nc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LDHA P00338 3/20 0.52
HPGDS O60760 1/20 0.47
RXFP1 Q9HBX9 2/20 0.46
NPC1 O15118 2/20 0.46
GABRA5 P31644 2/20 0.41
GABRA1 P14867 1/20 0.41
GABRG2 P18507 1/20 0.41
GABRB3 P28472 1/20 0.41
GABRA3 P34903 1/20 0.41
GABRA2 P47869 1/20 0.41
GABRA4 P48169 1/20 0.41
GABRA6 Q16445 1/20 0.41
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
CA14 Q9ULX7 1/20 0.40
WNT3A P56704 4/20 0.39
PTPN1 P18031 1/20 0.38
PTPN6 P29350 1/20 0.38

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
SCHEMBL2070761 0.80 GABRA5 (0.44) LDHAHPGDSRXFP1NPC1GABRA5
SCHEMBL31188400 0.79 RXFP1 (0.47) LDHARXFP1NPC1CA12CA1
SCHEMBL5223307 0.79 GRM5 (0.46) LDHA
SCHEMBL30812042 0.77 CA12 (0.43) HPGDSGABRA5GABRA1GABRG2GABRB3
SCHEMBL1542758 0.77 LDHA (0.80) LDHAHPGDSRXFP1NPC1GABRA5
SCHEMBL646488 0.77 CA12 (0.43) HPGDSGABRA5GABRA1GABRG2GABRB3
SCHEMBL2072004 0.77 FFAR2 (0.43) LDHANPC1WNT3ARAB9ASMN1; SMN2
SCHEMBL13053992 0.76 NPC1 (0.39) LDHANPC1GABRA5GABRA1GABRG2
SCHEMBL5222442 0.76 GRM5 (0.66)
SCHEMBL603502 0.75 CES2 (0.48) GABRA5GABRA1GABRG2GABRB3GABRA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110306597-A1 Nicotinamide Derivatives CRAWFORTH JAMES MICHAEL (GB) 2011-12-15 US disclosed
EP-2307377-A1 NICOTINAMIDE DERIVATIVES Pfizer Limited (GB) 2011-04-13 EP disclosed
US-7902373-B2 asthma; for treating prostaglandin D2 mediated diseases; e.g. 6-(3-fluorophenyl)-N-[1-(1-methyl-1H-tetrazol-5-yl)piperidin-4-yl]nicotinamide PFIZER INC (US) 2011-03-08 US disclosed
US-20100173888-A1 Nicotinamide Derivatives PFIZER INC 2010-07-08 US disclosed
WO-2009153720-A1 NICOTINAMIDE DERIVATIVES PFIZER LIMITED (GB) 2009-12-23 WO disclosed
EP-2129660-A2 NICOTINAMIDE DERIVATIVES AS INHIBITORS OF H-PGDS AND THEIR USE FOR TREATING PROSTAGLANDIN D2 MEDIATED DISEASES Pfizer Products Inc. (US) 2009-12-09 EP disclosed
WO-2008075172-A2 NICOTINAMIDE DERIVATIVES AS INHIBITORS OF H-PGDS AND THEIR USE FOR TREATING PROSTAGLANDIN D2 MEDIATED DISEASES PFIZER PRODUCTS INC. (US) 2008-06-26 WO disclosed
US-20080146569-A1 Nicotinamide Derivatives PFIZER INC. 2008-06-19 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 (3 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-20080146569-A1 Nicotinamide Derivatives NNT, NAMPT, NADK LDHA 1311/4885HPGDS 984/4885RXFP1 1934/4885
US-20110306597-A1 Nicotinamide Derivatives NNT, NAMPT, NQO1 LDHA 881/4885HPGDS 1073/4885RXFP1 1521/4885
US-20100173888-A1 Nicotinamide Derivatives NNT, NAMPT, NQO1 LDHA 881/4885HPGDS 1073/4885RXFP1 1521/4885

“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.