Sugi Predict

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SCHEMBL52163

SCHEMBL52163

COCC(=O)N1CCN(C(=O)C(=O)NC23CCC(CC2)Cn2c3nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.43
▸ CYP2C9 P11712 1/20 0.43
▸ KCNE1 P15382 1/20 0.36
▸ CCR1 P32246 1/20 0.36
▸ KCNQ1 P51787 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ ERCC1 P07992 1/20 0.34
▸ FEN1 P39748 1/20 0.34
▸ ERCC4 Q92889 1/20 0.34
▸ CALCA P06881 1/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ LIPG Q9Y5X9 1/20 0.33
▸ PDE5A O76074 2/20 0.33
▸ LMNA P02545 2/20 0.33
▸ MAPK1 P28482 2/20 0.33
▸ L3MBTL1 Q9Y468 2/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ NPSR1 Q6W5P4 2/20 0.32
▸ TSHR P16473 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
SCHEMBL52611 0.91 KCNH2 (0.42) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52167 0.91 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52191 0.91 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52808 0.90 CYP2C9 (0.49) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52148 0.90 KCNH2 (0.47) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52277 0.89 CYP2C9 (0.48) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52544 0.89 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52146 0.89 KCNH2 (0.42) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL51942 0.89 CYP2C9 (0.49) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL53036 0.88 KCNH2 (0.43) KCNH2CYP2C9KCNE1CCR1KCNQ1

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-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
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

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 602/4885KCNE1 4273/4885

“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.