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Sugi Predict / Compounds / SCHEMBL52544

SCHEMBL52544

SCHEMBL52544

O=C(NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(=O)N1CCC(F)CC1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.45
▸ CYP2C9 P11712 1/20 0.45
▸ ERCC1 P07992 1/20 0.37
▸ FEN1 P39748 1/20 0.37
▸ ERCC4 Q92889 1/20 0.37
▸ CALCA P06881 1/20 0.36
▸ KCNE1 P15382 1/20 0.36
▸ CCR1 P32246 1/20 0.36
▸ KCNQ1 P51787 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ L3MBTL1 Q9Y468 2/20 0.34
▸ LMNA P02545 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ MAPT P10636 1/20 0.33

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
SCHEMBL52896 0.96 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52423 0.96 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL51995 0.95 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52808 0.94 CYP2C9 (0.49) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52148 0.94 KCNH2 (0.47) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52892 0.94 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52277 0.94 CYP2C9 (0.48) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL51771 0.93 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52167 0.92 KCNH2 (0.45) KCNH2CYP2C9ERCC1FEN1ERCC4
SCHEMBL52613 0.92 KCNH2 (0.44) KCNH2CYP2C9ERCC1FEN1ERCC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 — — EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 — — EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — WO disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — WO 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG KCNH2 3969/4885CYP2C9 602/4885ERCC1 236/4885

“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.