SCHEMBL12404657

SCHEMBL12404657

CC[C@@H](NC(=O)C(C)(C)C)C(C)(C)C

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 1/20 0.39
NPSR1 Q6W5P4 1/20 0.34
ASAH1 Q13510 1/20 0.34
TSHR P16473 4/20 0.33
CYP2C9 P11712 3/20 0.33
CYP2C19 P33261 3/20 0.33
RRM1 P23921 2/20 0.33
RRM2 P31350 2/20 0.33
RRM2B Q7LG56 2/20 0.33
CYP3A4 P08684 2/20 0.33
PRSS1 P07477 1/20 0.33
CTSG P08311 1/20 0.33
CTRB1 P17538 1/20 0.33
CMA1 P23946 1/20 0.33
USP2 O75604 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.32
POLB P06746 2/20 0.32
MAPK1 P28482 1/20 0.32

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
SCHEMBL24568578 0.83 CNR2 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL26412098 0.83 CNR2 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL25587258 0.83 CNR2 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL24380351 0.83 EPHX1 (0.41) TSHRRRM1RRM2RRM2BPRSS1
SCHEMBL25587257 0.83 CNR2 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL12741095 0.82 ASAH1 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL21789730 0.82 ASAH1 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL23612990 0.82 ASAH1 (0.37) CNR2NPSR1ASAH1TSHRCYP2C9
SCHEMBL12086289 0.79 KDM4E (0.35) NPSR1TSHRRRM1RRM2RRM2B
SCHEMBL14376297 0.79 KDM4E (0.35) NPSR1TSHRRRM1RRM2RRM2B

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
US-8575208-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-05 US disclosed
US-7985762-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-26 US disclosed
US-20100272681-A1 Inhibitors of Serine Proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-28 US disclosed
US-20070179167-A1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED 2007-08-02 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 (2 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-20070179167-A1 Inhibitors of serine proteases PRSS1, PRSS3, PRSS2 CNR2 4832/4885NPSR1 1382/4885ASAH1 979/4885
US-20100272681-A1 Inhibitors of Serine Proteases SERPINB1, PRSS1, SPINT2 CNR2 4186/4885NPSR1 2299/4885ASAH1 601/4885

“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.