SCHEMBL348972

SCHEMBL348972

C[C@@H](NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1)c1ccc(C(F)(F)F)nc1

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.53
ALDH1A1 P00352 4/20 0.53
HSD17B10 Q99714 2/20 0.53
P2RX3 P56373 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.52
HCRTR1 O43613 2/20 0.46
HCRTR2 O43614 2/20 0.46
DGAT2 Q96PD7 2/20 0.45
NR1I2 O75469 1/20 0.44
CYP2C9 P11712 1/20 0.44
MAPT P10636 2/20 0.43
MAPK1 P28482 1/20 0.43
USP2 O75604 1/20 0.43
LMNA P02545 1/20 0.43
HPGD P15428 1/20 0.43
KMT2A Q03164 1/20 0.43
CNR1 P21554 1/20 0.43
GPR139 Q6DWJ6 1/20 0.43
PPARG P37231 1/20 0.43

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
SCHEMBL348602 0.72 KDM4E (1.00) KDM4EALDH1A1HSD17B10P2RX3L3MBTL1
SCHEMBL13187080 0.71 KDM4E (0.50) KDM4EALDH1A1HSD17B10P2RX3L3MBTL1
SCHEMBL456756 0.69 CYP2C9 (0.53) P2RX3DGAT2NR1I2CYP2C9MAPK1
SCHEMBL25218655 0.69 P2RX3 (1.00) KDM4EALDH1A1HSD17B10P2RX3MAPT
SCHEMBL4761800 0.69 P2RX3 (1.00) KDM4EALDH1A1HSD17B10P2RX3MAPT
SCHEMBL16868015 0.68 PDE2A (0.75)
SCHEMBL3852479 0.67 GPR139 (0.51) P2RX3NR1I2CYP2C9MAPK1GPR139
SCHEMBL3607252 0.67 MMP2 (0.54) KDM4EALDH1A1MAPTLMNAKMT2A
SCHEMBL3607255 0.67 MMP2 (0.54) KDM4EALDH1A1MAPTLMNAKMT2A
SCHEMBL3610846 0.65 MAPT (0.52) KDM4EALDH1A1HSD17B10P2RX3MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2411001-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2018-01-17 EP disclosed
EP-2411001-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2018-01-17 EP disclosed
US-8569512-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2013-10-29 US disclosed
US-8569512-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2013-10-29 US disclosed
US-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2012-01-19 US disclosed
US-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2012-01-19 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 (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-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 KDM4E 4010/4885ALDH1A1 2538/4885HSD17B10 4501/4885

“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.