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SCHEMBL4066652

SCHEMBL4066652

Cc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccccc3S(C)(=O)=O)nc(N3CCCCS3(=O)=O)c3cccnc23)cc1

nearest known ligand 0.54

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CALCA P06881 8/20 0.54
▸ ADORA2A P29274 1/20 0.40
▸ ADORA1 P30542 1/20 0.40
▸ TP53 P04637 1/20 0.34
▸ ALDH1A1 P00352 2/20 0.33
▸ EPHX2 P34913 1/20 0.33
▸ HPGD P15428 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
SCHEMBL4070353 0.92 CALCA (0.55) CALCAADORA2AADORA1
SCHEMBL6386078 0.87 CALCA (0.68) CALCATP53
SCHEMBL4062076 0.86 CALCA (0.53) CALCAADORA2AADORA1ALDH1A1
SCHEMBL4059743 0.85 CALCA (0.61) CALCAADORA2AADORA1ALDH1A1EPHX2
SCHEMBL4070352 0.85 CALCA (0.46) CALCAADORA2AADORA1
SCHEMBL4062690 0.85 CALCA (0.75) CALCAADORA2AADORA1ALDH1A1EPHX2
SCHEMBL967973 0.84 CALCA (0.51) CALCAALDH1A1MAPT
SCHEMBL4063296 0.83 ADORA2A (0.47) ADORA2AADORA1ALDH1A1EPHX2
SCHEMBL4066649 0.82 CALCA (0.54) CALCAADORA2AADORA1TP53ALDH1A1
SCHEMBL6386076 0.80 CALCA (0.58) CALCATP53

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 CALCA 3366/4885ADORA2A 2731/4885ADORA1 2330/4885
US-20050176718-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors POLI, DUT, NAAA CALCA 3366/4885ADORA2A 2731/4885ADORA1 2330/4885

“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.