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SCHEMBL52031

SCHEMBL52031

O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CC1CCC2(NC(=O)C2CCOCC2)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 2/20 0.43
▸ KCNH2 Q12809 1/20 0.43
▸ ALDH1A1 P00352 4/20 0.39
▸ L3MBTL1 Q9Y468 2/20 0.39
▸ KCNE1 P15382 1/20 0.38
▸ CCR1 P32246 1/20 0.38
▸ KCNQ1 P51787 1/20 0.38
▸ ERCC1 P07992 1/20 0.37
▸ FEN1 P39748 1/20 0.37
▸ ERCC4 Q92889 1/20 0.37
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ POLB P06746 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ CALCA P06881 1/20 0.35
▸ CNR1 P21554 1/20 0.35

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
SCHEMBL63342 0.95 KCNH2 (0.42) CYP2C9KCNH2ALDH1A1L3MBTL1KCNE1
SCHEMBL51700 0.88 KCNH2 (0.45) CYP2C9KCNH2ALDH1A1KCNE1CCR1
SCHEMBL418372 0.88 KCNH2 (0.47) CYP2C9KCNH2L3MBTL1KCNE1CCR1
SCHEMBL52892 0.87 KCNH2 (0.44) CYP2C9KCNH2ALDH1A1L3MBTL1KCNE1
SCHEMBL52470 0.87 KCNH2 (0.49) CYP2C9KCNH2L3MBTL1KCNE1CCR1
SCHEMBL64204 0.86 KCNH2 (0.48) CYP2C9KCNH2ALDH1A1L3MBTL1KCNE1
SCHEMBL63385 0.86 KCNH2 (0.43) CYP2C9KCNH2L3MBTL1KCNE1CCR1
SCHEMBL64481 0.85 KCNH2 (0.45) CYP2C9KCNH2L3MBTL1KCNE1CCR1
SCHEMBL63102 0.85 KCNH2 (0.47) CYP2C9KCNH2L3MBTL1KCNE1CCR1
SCHEMBL63876 0.85 KCNH2 (0.46) CYP2C9KCNH2ALDH1A1L3MBTL1KCNE1

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 8 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
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 CYP2C9 602/4885KCNH2 3969/4885ALDH1A1 539/4885

“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.