SCHEMBL5412111

SCHEMBL5412111

Cn1cnc2c1c(=O)n(CCCCC(=O)O)c(=O)n2C

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA2B P29275 7/20 0.81
▸ TNF P01375 4/20 0.81
▸ LMNA P02545 2/20 0.81
▸ CYP1A2 P05177 2/20 0.81
▸ NFKB1 P19838 2/20 0.81
▸ ACHE P22303 2/20 0.81
▸ PDE4A P27815 2/20 0.81
▸ PMP22 Q01453 2/20 0.81
▸ USP2 O75604 1/20 0.81
▸ TSHR P16473 1/20 0.81
▸ PDE4B Q07343 1/20 0.81
▸ PDE4C Q08493 1/20 0.81
▸ PDE4D Q08499 1/20 0.81
▸ SMN1; SMN2 Q16637 1/20 0.81
▸ RXFP1 Q9HBX9 1/20 0.81
▸ BLM P54132 2/20 0.60
▸ ESR1 P03372 1/20 0.60
▸ MAPT P10636 1/20 0.60
▸ AKR1B1 P15121 1/20 0.60
▸ CHIT1 Q13231 1/20 0.59

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
SCHEMBL10522005 0.99 ADORA2B (0.79) ADORA2BTNFLMNACYP1A2NFKB1
1-[4-Carboxypropyl]-3,7-Dimethylxanthine SCHEMBL5420399 0.96 ADORA2B (0.74) ADORA2BTNFLMNACYP1A2NFKB1
SCHEMBL8570022 0.91 ADORA2B (0.77) ADORA2BTNFLMNACYP1A2NFKB1
Pentoxifylline SCHEMBL3986204 0.90 ADORA2B (1.00) ADORA2BTNFLMNACYP1A2NFKB1
Pentoxifylline SCHEMBL34039 0.90 ADORA2B (1.00) ADORA2BTNFLMNACYP1A2NFKB1
SCHEMBL18255987 0.90 ADORA2B (0.81) ADORA2BTNFLMNACYP1A2NFKB1
Bisdionin D SCHEMBL16120988 0.89 ADORA2B (0.79) ADORA2BTNFLMNACYP1A2NFKB1
SCHEMBL9123538 0.88 ADORA2B (0.97) ADORA2BTNFLMNACYP1A2NFKB1
SCHEMBL8150960 0.88 ADORA2B (0.97) ADORA2BTNFLMNACYP1A2NFKB1
SCHEMBL9123779 0.88 ADORA2B (0.79) ADORA2BTNFLMNACYP1A2NFKB1

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 50 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0956855-B1 Immunosuppressive effects of 8 substituted xanthine derivatives LEUVEN K U RES & DEV (BE) 2003-03-12 — — EP claimed
EP-0956855-A1 Immunosuppressive effects of 8-substituted xanthine derivatives K.U. Leuven Research & Development (BE) 1999-11-17 — — EP claimed
EP-0484785-B1 Use of xanthines for the preparation of a medicament effective for inhibiting the replication of human retroviruses HOECHST ROUSSEL PHARMA (US) 1996-05-22 — — EP claimed
EP-4686757-A1 INHIBITORS OF EXPRESSION AND/OR FUNCTION e-therapeutics PLC (GB) 2026-02-04 — — EP disclosed
US-9725404-B2 Compositions and methods for the treatment of multiple sclerosis CELLIX BIO PRIVATE LIMITED (IN) 2017-08-08 — — US disclosed
US-9725404-B2 Compositions and methods for the treatment of multiple sclerosis CELLIX BIO PRIVATE LIMITED (IN) 2017-08-08 — — US disclosed
US-20170129870-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGICAL DISEASES ALAPATI MOHAN MURALI (IN) 2017-05-11 — — US disclosed
US-20170129870-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGICAL DISEASES ALAPATI MOHAN MURALI (IN) 2017-05-11 — — US disclosed
EP-2265612-B1 SUBSTITUTED XANTHINE DERIVATIVES CONCERT PHARMACEUTICALS INC (US) 2017-04-05 — — EP disclosed
US-20170073345-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF DIABETES AND PRE-DIABETES ALAPATI MOHAN MURALI (IN) 2017-03-16 — — US disclosed
US-20170073345-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF DIABETES AND PRE-DIABETES ALAPATI MOHAN MURALI (IN) 2017-03-16 — — US disclosed
US-20140121226-A1 SUBSTITUTED XANTHINE DERIVATIVES CONCERT PHARMACEUTICALS, INC. (US) 2014-05-01 — — US disclosed
WO-2013013052-A1 SUBSTITUTED XANTHINE DERIVATIVES CONCERT PHARMACEUTICALS, INC. (US) 2013-01-24 — — WO disclosed
US-20090239886-A1 Substituted xanthine derivatives CONCERT PHARMACEUTICALS, INC. (US) 2009-09-24 — — US disclosed
US-20090239886-A1 Substituted xanthine derivatives CONCERT PHARMACEUTICALS, INC. (US) 2009-09-24 — — US disclosed
US-7253176-B1 Immunosuppressive effects of 8-substituted xanthine derivatives K.U. LEUVEN RESEARCH & DEVELOPMENT (BE) 2007-08-07 — — US disclosed
US-6420374-B1 PENTOXIFYLLINE. FRED HUTCHINSON CANCER RESEARCH CENTER 2002-07-16 — — US disclosed
EP-0493682-A2 Use of xanthines for the preparation of a medicament effective for inhibiting the effects of allograft reaction in humans HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1992-07-08 — — EP disclosed
EP-0490181-A1 Use of xanthines for preparation of a medicament having immunosuppressing activity HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1992-06-17 — — EP disclosed
EP-0484785-A2 Use of xanthines for the preparation of a medicament effective for inhibiting the replication of human retroviruses HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1992-05-13 — — EP 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 (4 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-20170073345-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF DIABETES AND PRE-DIABETES DPP4, SLC5A1, SLC5A2 ADORA2B 3096/4885TNF 1450/4885LMNA 950/4885
US-20170129870-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGICAL DISEASES SLC5A1, SLC6A4, SLC6A2 ADORA2B 412/4885TNF 737/4885LMNA 1437/4885
US-20090239886-A1 Substituted xanthine derivatives XDH, HPRT1, CXCR3 ADORA2B 60/4885TNF 583/4885LMNA 2823/4885
US-20140121226-A1 SUBSTITUTED XANTHINE DERIVATIVES XDH, CXCR4, CXCR3 ADORA2B 24/4885TNF 1024/4885LMNA 2774/4885

“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.

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