SCHEMBL13529952

SCHEMBL13529952

CCOP(=O)(CCC#Cc1cc(N)ccc1C(F)(F)F)OCC

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GABRP O00591 1/20 0.40
▸ GABRD O14764 1/20 0.40
▸ GABRA1 P14867 1/20 0.40
▸ GABRB1 P18505 1/20 0.40
▸ GABRG2 P18507 1/20 0.40
▸ GABRB3 P28472 1/20 0.40
▸ GABRA5 P31644 1/20 0.40
▸ GABRA3 P34903 1/20 0.40
▸ GABRA2 P47869 1/20 0.40
▸ GABRB2 P47870 1/20 0.40
▸ GABRA4 P48169 1/20 0.40
▸ GABRE P78334 1/20 0.40
▸ GABRA6 Q16445 1/20 0.40
▸ GABRG1 Q8N1C3 1/20 0.40
▸ GABRG3 Q99928 1/20 0.40
▸ GABRQ Q9UN88 1/20 0.40
▸ TSHR P16473 2/20 0.36
▸ GLA P06280 1/20 0.36
▸ POLB P06746 1/20 0.36
▸ GAA P10253 1/20 0.36

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
SCHEMBL13529951 0.82 GABRP (0.39) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL13529953 0.81 NOTUM (0.46) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL13531124 0.77 GAA (0.39) TSHRGLAPOLBGAANR1H2
SCHEMBL30835949 0.66 NPY5R (0.32) TSHR
SCHEMBL31125232 0.65 GAA (0.42) TSHRGLAPOLBGAANR1H2
SCHEMBL1408522 0.62 GAA (0.43) TSHRGLAPOLBGAANR1H2
SCHEMBL13659084 0.62 TAAR1 (0.38) TSHRPPARD
SCHEMBL25756955 0.62 GAA (0.37) TSHRGLAPOLBGAANR1H2
SCHEMBL282158 0.62 NR1H2 (0.55) TSHRGLAPOLBGAANR1H2
SCHEMBL3820235 0.62 GAA (0.50) TSHRGLAPOLBGAANR1H2

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
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS BOOJAMRA CONSTANTINE G 2010-01-28 — — US disclosed
US-20090247488-A1 ANTI-INFLAMMATORY PHOSPHONATE COMPOUNDS CANNIZZARO CARINA 2009-10-01 — — US disclosed
US-20090227543-A1 PHOSPHONATE COMPOUNDS HAVING IMMUNO-MODULATORY ACTIVITY CANNIZZARO CARINA 2009-09-10 — — US disclosed
US-7470724-B2 Phosphonate compounds having immuno-modulatory activity GILEAD SCIENCES, INC. (US) 2008-12-30 — — US disclosed
US-7452901-B2 Anti-cancer phosphonate analogs GILEAD SCIENCES, INC. (US) 2008-11-18 — — US disclosed
US-7432261-B2 Anti-inflammatory phosphonate compounds GILEAD SCIENCES, INC. (US) 2008-10-07 — — 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-20090227543-A1 PHOSPHONATE COMPOUNDS HAVING IMMUNO-MODULATORY ACTIVITY PHOSPHO1, NFATC1, IFNG GABRP 386/4885GABRD 2200/4885GABRA1 1434/4885
US-20090247488-A1 ANTI-INFLAMMATORY PHOSPHONATE COMPOUNDS PHOSPHO1, TNF, PTGES GABRP 1156/4885GABRD 3405/4885GABRA1 3159/4885
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS PIK3CA, PHOSPHO1, PTEN GABRP 1755/4885GABRD 4623/4885GABRA1 4302/4885

“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.

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