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SCHEMBL3905985

SCHEMBL3905985

O=C1c2c(O)c(O)cc(=O)n2C(CN2CCCCS2(O)O)CN1Cc1ccc(F)cc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.32
▸ AKR1B1 P15121 1/20 0.32
▸ POLB P06746 2/20 0.32
▸ ALDH1A1 P00352 1/20 0.32
▸ TP53 P04637 2/20 0.32
▸ HDAC3 O15379 1/20 0.31
▸ HDAC4 P56524 1/20 0.31
▸ HDAC1 Q13547 1/20 0.31
▸ HDAC7 Q8WUI4 1/20 0.31
▸ HDAC2 Q92769 1/20 0.31
▸ HDAC10 Q969S8 1/20 0.31
▸ HDAC11 Q96DB2 1/20 0.31
▸ HDAC8 Q9BY41 1/20 0.31
▸ HDAC6 Q9UBN7 1/20 0.31
▸ HDAC9 Q9UKV0 1/20 0.31
▸ HDAC5 Q9UQL6 1/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ RAB9A P51151 1/20 0.30
▸ KCNH2 Q12809 1/20 0.30
▸ GRIN2B Q13224 1/20 0.30

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
SCHEMBL3905987 0.91 GRM2 (0.36) HTTAKR1B1POLBALDH1A1TP53
SCHEMBL3902839 0.81 HTT (0.39) HTTAKR1B1POLBALDH1A1HDAC3
SCHEMBL3903176 0.75 GRM2 (0.42) HTTAKR1B1POLBALDH1A1TP53
SCHEMBL3906974 0.73 LMNA (0.39) HTTALDH1A1
SCHEMBL3904452 0.72 HTT (0.41) HTTPOLBALDH1A1TP53
SCHEMBL13868379 0.69 BRD4 (0.46) ALDH1A1
SCHEMBL3905975 0.69 KCNH2 (0.46) AKR1B1POLBALDH1A1TP53HDAC3
SCHEMBL3901550 0.64 AKR1B1 (0.39) HTTAKR1B1POLBALDH1A1HDAC3
SCHEMBL3904444 0.63 HTT (0.41) HTTTP53
SCHEMBL5528776 0.63 CACNA1G (0.36) HTTPOLBALDH1A1KCNH2GRIN2B

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-7517532-B2 Dihydroxypyridopyrazine-1,6-dione compounds useful as HIV integrase inhibitors MERCK & CO., INC. (US) 2009-04-14 — — US claimed
US-20060024330-A1 Dihydroxypyridopyrazine-1,6-dione compounds useful as hiv integrase inhibitors MERCK SHARP & DOHME CORP. 2006-02-02 — — US claimed
US-7517532-B2 Dihydroxypyridopyrazine-1,6-dione compounds useful as HIV integrase inhibitors MERCK & CO., INC. (US) 2009-04-14 — — US disclosed
EP-1549315-A4 DIHYDROXYPYRIDOPYRAZINE-1,6-DIONE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO INC (US) 2007-05-23 — — EP disclosed
US-20060024330-A1 Dihydroxypyridopyrazine-1,6-dione compounds useful as hiv integrase inhibitors MERCK SHARP & DOHME CORP. 2006-02-02 — — US disclosed
EP-1549315-A2 DIHYDROXYPYRIDOPYRAZINE-1,6-DIONE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS Merck & Co., Inc. (US) 2005-07-06 — — EP disclosed
WO-2004024078-A2 DIHYDROXYPYRIDOPYRAZINE-1,6-DIONE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2004-03-25 — — 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-20060024330-A1 Dihydroxypyridopyrazine-1,6-dione compounds useful as hiv integrase inhibitors DHPS, DUT, CDKN1A HTT 4666/4885AKR1B1 961/4885POLB 330/4885

“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.