SCHEMBL420311

SCHEMBL420311

C[C@@H](NC(=O)O)c1ccc(F)cn1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 2/20 0.48
APLNR P35414 1/20 0.48
P2RX3 P56373 2/20 0.47
P2RX2 Q9UBL9 1/20 0.47
MAPK1 P28482 3/20 0.45
JAK2 O60674 2/20 0.41
JAK3 P52333 2/20 0.41
HDAC6 Q9UBN7 1/20 0.40
PDE2A O00408 1/20 0.40
NPC1 O15118 1/20 0.40
CYP2C9 P11712 2/20 0.39
UGT1A1 P22309 1/20 0.39
CACNA1I Q9P0X4 2/20 0.38
SLC22A12 Q96S37 1/20 0.38
CACNA1G O43497 1/20 0.38
CACNA1H O95180 1/20 0.38
CNR2 P34972 1/20 0.38
KCNH2 Q12809 1/20 0.38
FFAR2 O15552 1/20 0.38
NTRK1 P04629 1/20 0.37

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
SCHEMBL1693620 1.00 NR1I2 (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL1927308 1.00 NR1I2 (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL588472 0.87 APLNR (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL12069877 0.87 APLNR (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL588473 0.87 APLNR (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL1927306 0.87 APLNR (0.48) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL15240217 0.80 B3GNT2 (0.45) MAPK1PDE2ANPC1CACNA1ISLC22A12
SCHEMBL1693739 0.79 NR1I2 (0.46) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL12069878 0.79 NR1I2 (0.46) NR1I2APLNRP2RX3P2RX2MAPK1
SCHEMBL24468398 0.78 APLNR (0.47) NR1I2APLNRJAK2JAK3HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2860178-B1 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME (US) 2021-01-13 EP disclosed
EP-2215049-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2019-06-12 EP disclosed
EP-2411001-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2018-01-17 EP disclosed
EP-2410858-B1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2016-09-07 EP disclosed
US-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
EP-2215048-B1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2015-10-28 EP disclosed
EP-2860178-A2 P2X3 receptor antagonists for treatment of pain Merck Sharp & Dohme Corp. (US) 2015-04-15 EP disclosed
EP-2358371-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2015-02-11 EP disclosed
US-8946231-B2 P2X3, receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2015-02-03 US disclosed
EP-2410857-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2014-01-29 EP disclosed
US-8598209-B2 P2X3, receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2013-12-03 US disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 US disclosed
US-20120021074-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2012-01-26 US disclosed
US-20110206783-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2011-08-25 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-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 NR1I2 598/4885APLNR 175/4885P2RX3 1/4885
US-20120021074-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 NR1I2 579/4885APLNR 192/4885P2RX3 1/4885
US-20110206783-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 NR1I2 579/4885APLNR 192/4885P2RX3 1/4885

“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.