Sugi Predict

Sugi Predict / Compounds / Theobromine

Theobromine

Theobromine

SCHEMBL4018409

Cn1cnc2c1c(=O)[nH]c(=O)n2C.O=c1[nH]c(=O)c2[nH]cnc2[nH]1

nearest known ligand 0.66

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.66
▸ PMP22 Q01453 2/20 0.66
▸ MAPK1 P28482 2/20 0.66
▸ GDA Q9Y2T3 3/20 0.56
▸ ACHE P22303 2/20 0.56
▸ ADORA2A P29274 7/20 0.48
▸ ADORA2B P29275 4/20 0.48
▸ PDE4A P27815 5/20 0.46
▸ PDE4B Q07343 5/20 0.46
▸ PDE4C Q08493 5/20 0.46
▸ PDE4D Q08499 5/20 0.46
▸ CHIT1 Q13231 1/20 0.42
▸ CHIA Q9BZP6 1/20 0.42
▸ BLM P54132 2/20 0.42
▸ LMNA P02545 2/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ MAPT P10636 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ ADORA3 P0DMS8 3/20 0.40
▸ ADORA1 P30542 2/20 0.40

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
Theobromine SCHEMBL4465592 0.86 ADORA2B (0.68) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL4024314 0.86 MAPK1 (0.75) CYP3A4PMP22MAPK1GDAACHE
7-Methylxanthine SCHEMBL15670710 0.84 GDA (0.74) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL28735869 0.84 CYP3A4 (0.77) CYP3A4PMP22MAPK1GDAACHE
Caffeine SCHEMBL2355447 0.84 ADORA2A (0.59) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL1690622 0.81 CYP3A4 (1.00) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL11599459 0.81 CYP3A4 (1.00) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL3184 0.81 CYP3A4 (1.00) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL4021232 0.80 CYP3A4 (0.96) CYP3A4PMP22MAPK1GDAACHE
Theobromine SCHEMBL7926330 0.80 CYP3A4 (0.96) CYP3A4PMP22MAPK1GDAACHE

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3463381-A1 NUCLEOTIDE DERIVATIVES AND METHODS OF USE THEREOF The Trustees of Columbia University in the City of New York (US) 2019-04-10 — — EP disclosed
EP-3390324-A1 FERTILIZER COMPOSITIONS FOR PLANTS AND SOILS Envirokure Incorporated (US) 2018-10-24 — — EP disclosed
WO-2017205336-A1 NUCLEOTIDE DERIVATIVES AND METHODS OF USE THEREOF THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2017-11-30 — — WO disclosed
WO-2017112605-A1 FERTILIZER COMPOSITIONS FOR PLANTS AND SOILS ENVIROKURE, INCORPORATED (US) 2017-06-29 — — WO disclosed
CN-101896484-B Theobromine production process PERRIGO TRADING SHANGHAI CO LT 2013-06-12 — — CN disclosed
CN-101896484-A Theobromine production process PERRIGO TRADING SHANGHAI CO LT 2010-11-24 — — CN disclosed
WO-2009089677-A1 THEOBROMINE PRODUCTION PROCESS PERRIGO TRADING (SHANGHAI) CO., LTD. (CN) 2009-07-23 — — WO disclosed
EP-1370273-A1 COMPOSITION COMPRISING COCOA AND A DOPAMINE D2 RECEPTOR AGONIST N.V. Nutricia (NL) 2003-12-17 — — EP disclosed
WO-2002074321-A1 COMPOSITION COMPRISING COCOA AND A DOPAMINE D2 RECEPTOR AGONIST N.V. NUTRICIA (NL) 2002-09-26 — — WO disclosed
WO-2000000212-A1 PROMOTING NITRIC OXIDE AND CYCLIC GMP ACTIVITY NUTRACORP SCIENTIFIC, INC. (US) 2000-01-06 — — WO disclosed
WO-1999034675-A1 PROMOTING MOBILIZATION AND CATABOLISM OF LIPIDS NUTRACORP SCIENTIFIC, INC. (US) 1999-07-15 — — WO disclosed
WO-1999024040-A1 PROMOTING HORMONE PRODUCTION NUTRACORP SCIENTIFIC, INC. (US) 1999-05-20 — — WO disclosed
EP-0912181-A1 APPETITE SUPPRESSION Nutracorp Scientific, Inc. (US) 1999-05-06 — — EP disclosed
WO-1999008681-A1 INDUCING NEUROTRANSMITTER AND NEUROPEPTIDE ACTIVITY NUTRACORP SCIENTIFIC, INC. (US) 1999-02-25 — — WO disclosed
WO-1998002165-A1 APPETITE SUPPRESSION NUTRACORP SCIENTIFIC, INC. (US) 1998-01-22 — — WO disclosed