SCHEMBL413834

SCHEMBL413834

C[C@@H](NC(=O)c1cn(-c2ccc(F)cn2)nc1-c1ccccc1)c1ccc(C(F)(F)F)[n+]([O-])c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DGAT2 Q96PD7 1/20 0.47
CYP2C9 P11712 1/20 0.46
P2RX3 P56373 1/20 0.46
CDK2 P24941 4/20 0.39
PHGDH O43175 1/20 0.36
PTGER4 P35408 3/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
EGLN1 Q9GZT9 2/20 0.35
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
RAB9A P51151 1/20 0.35
KMT2A Q03164 1/20 0.35
KDM5B Q9UGL1 1/20 0.35
CNR1 P21554 1/20 0.35
CNR2 P34972 1/20 0.35
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35
CA12 O43570 1/20 0.35

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
SCHEMBL16433691 0.92 DGAT2 (0.39) DGAT2CYP2C9P2RX3CDK2PTGER4
SCHEMBL416953 0.87 DGAT2 (0.43) DGAT2CYP2C9P2RX3PHGDHPTGER4
SCHEMBL417788 0.85 DGAT2 (0.45) DGAT2CYP2C9P2RX3PHGDHPTGER4
SCHEMBL16433529 0.79 DGAT2 (0.35) DGAT2CYP2C9P2RX3PTGER4EGLN1
SCHEMBL16433695 0.77 DGAT2 (0.37) DGAT2CYP2C9P2RX3PTGER4EGLN1
SCHEMBL415320 0.72 ALDH1A1 (0.51) CDK2KDM4ELMNAMAPTMEN1
SCHEMBL13092889 0.72 P2RX3 (0.65) DGAT2CYP2C9P2RX3PHGDHPTGER4
SCHEMBL415486 0.72 MAPT (0.64) CDK2KDM4ELMNAMAPTMEN1
SCHEMBL3070767 0.71 P2RX3 (0.64) DGAT2CYP2C9P2RX3PHGDHPTGER4
SCHEMBL3070764 0.71 P2RX3 (0.64) DGAT2CYP2C9P2RX3PHGDHPTGER4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2410858-B1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2016-09-07 EP disclosed
US-8946231-B2 P2X3, receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2015-02-03 US disclosed
US-20120021074-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2012-01-26 US disclosed
US-20120021074-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2012-01-26 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 (1 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-20120021074-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 DGAT2 4151/4885CYP2C9 3902/4885P2RX3 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.