SCHEMBL442876

SCHEMBL442876

C[C@H](c1nc(C2CC2)no1)C(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
IDH1 O75874 3/20 0.36
POLB P06746 2/20 0.35
HCRTR1 O43613 4/20 0.33
HCRTR2 O43614 4/20 0.33
HSD11B1 P28845 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA9 Q16790 1/20 0.32
CASP3 P42574 1/20 0.32
SENP7 Q9BQF6 1/20 0.32
SENP6 Q9GZR1 1/20 0.32
FABP4 P15090 1/20 0.32
FABP5 Q01469 1/20 0.32
GRM5 P41594 1/20 0.32
DGAT1 O75907 1/20 0.31
USP7 Q93009 1/20 0.31
NPC1 O15118 1/20 0.30
RAB9A P51151 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL13819901 1.00 IDH1 (0.36) IDH1POLBHCRTR1HCRTR2HSD11B1
SCHEMBL18994469 0.81 IDH1 (0.37) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL12299867 0.81 HCRTR1 (0.43) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL8276890 0.79 IDH1 (0.36) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL5565029 0.79 IDH1 (0.36) IDH1POLBHCRTR1HCRTR2CA1
Hydrochloric Acid SCHEMBL20559927 0.76 IDH1 (0.36) IDH1POLBHCRTR1HCRTR2CA1
Hydrochloric Acid SCHEMBL20559925 0.76 IDH1 (0.36) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL13316944 0.76 IDH1 (0.39) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL469197 0.75 POLB (0.40) IDH1POLBHCRTR1HCRTR2CA1
SCHEMBL21092169 0.75 IDH1 (0.43) IDH1POLBHCRTR1HCRTR2HSD11B1

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-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
US-8569512-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2013-10-29 US disclosed
US-8247401-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 US disclosed
US-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2012-01-19 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 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-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 IDH1 4799/4885POLB 4302/4885HCRTR1 309/4885
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 IDH1 4799/4885POLB 4302/4885HCRTR1 309/4885
US-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 IDH1 4799/4885POLB 4302/4885HCRTR1 309/4885

“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.