SCHEMBL452993

SCHEMBL452993

Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc3nncn23)cc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA9 Q16790 2/20 0.35
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA14 Q9ULX7 1/20 0.35
PTK2 Q05397 1/20 0.35
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.33
F2 P00734 1/20 0.33
CYP1A2 P05177 1/20 0.33
EGLN2 Q96KS0 2/20 0.33
ALDH1A1 P00352 2/20 0.33
ATM Q13315 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
BRD4 O60885 1/20 0.33
CCNC P24863 1/20 0.32
CDK8 P49336 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
FLT3 P36888 2/20 0.32
PPP1CA P62136 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
SCHEMBL453196 0.83 FLT3 (0.39) CA9CA12CA1CA2CA14
SCHEMBL452392 0.82 KDM4C (0.42) KMT2AMEN1F2CYP1A2EGLN2
SCHEMBL451720 0.77 GABRA1 (0.34) CA9CA12CA1CA2CA14
SCHEMBL1853389 0.70 CA12 (0.63) CA9CA12CA1CA2CA14
SCHEMBL456122 0.69 GABRG2 (0.34) KMT2AMAPT
SCHEMBL318720 0.68 TDP1 (0.59) CA9CA12CA1CA2CA14
SCHEMBL26104805 0.67 GABRA1 (0.37) KMT2ASMN1; SMN2MAPT
SCHEMBL453058 0.66 MEN1 (0.47) CA9CA12CA1CA2CA14
SCHEMBL1854635 0.66 DHODH (0.48) CA9CA12CA1CA2CA14
SCHEMBL29914729 0.65 CA12 (0.49) CA9CA12CA1CA2CA14

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 3 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
EP-2410857-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2014-01-29 EP disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 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-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 CA9 4598/4885CA12 4774/4885CA1 3720/4885

“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.