Sugi Predict

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SCHEMBL4063296

SCHEMBL4063296

Cc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccccc3S(C)(=O)=O)nc(Br)c3cccnc23)cc1

nearest known ligand 0.66

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 9/20 0.47
▸ ADORA1 P30542 9/20 0.47
▸ ALDH1A1 P00352 1/20 0.38
▸ ADORA3 P0DMS8 1/20 0.38
▸ ADORA2B P29275 1/20 0.38
▸ EPHX2 P34913 1/20 0.37
▸ COMT P21964 2/20 0.36
▸ KMT2A Q03164 2/20 0.36
▸ MEN1 O00255 1/20 0.35
▸ PKM P14618 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ CKS1B P61024 1/20 0.35
▸ SKP2 Q13309 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
SCHEMBL14287858 0.85 TDP1 (0.40) ALDH1A1COMTKMT2AMEN1PKM
SCHEMBL6383507 0.84 ALDH1A1 (0.42) ALDH1A1KMT2A
SCHEMBL4066652 0.83 CALCA (0.54) ADORA2AADORA1ALDH1A1EPHX2
SCHEMBL4069159 0.83 COMT (0.38) ADORA2AADORA1ALDH1A1COMTKMT2A
SCHEMBL7257873 0.82 ADORA2A (0.38) ADORA2AADORA1COMT
SCHEMBL4059107 0.81 ADORA2A (0.55) ADORA2AADORA1ADORA3ADORA2BEPHX2
SCHEMBL967038 0.80 TDP1 (0.43) ALDH1A1COMTKMT2AMEN1PKM
SCHEMBL4063292 0.79 ADORA2A (0.47) ADORA2AADORA1ALDH1A1ADORA3ADORA2B
SCHEMBL4070352 0.75 CALCA (0.46) ADORA2AADORA1COMT
SCHEMBL4070353 0.75 CALCA (0.55) ADORA2AADORA1COMT

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
EP-1326865-B1 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO INC (US) 2009-05-06 — — EP disclosed
US-20050176718-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors ANTHONY NEVILLE J (US) 2005-08-11 — — US disclosed
US-6921759-B2 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors MERCK & CO., INC. (US) 2005-07-26 — — US disclosed
EP-1326865-A2 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS Merck & Co., Inc. (US) 2003-07-16 — — EP disclosed
US-20030055071-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors MERCK SHARP & DOHME CORP. 2003-03-20 — — US disclosed
WO-2002030930-A2 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2002-04-18 — — 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 (2 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-20030055071-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors POLI, DUT, NAAA ADORA2A 2731/4885ADORA1 2330/4885ALDH1A1 2855/4885
US-20050176718-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors POLI, DUT, NAAA ADORA2A 2731/4885ADORA1 2330/4885ALDH1A1 2855/4885

“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.