Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Theobromine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PMP22 | Q01453 | 3/20 | 0.84 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.84 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.84 |
| ▸ | ADORA2A | P29274 | 3/20 | 0.56 |
| ▸ | PDE4A | P27815 | 3/20 | 0.56 |
| ▸ | PDE4B | Q07343 | 3/20 | 0.56 |
| ▸ | PDE4C | Q08493 | 3/20 | 0.56 |
| ▸ | PDE4D | Q08499 | 3/20 | 0.56 |
| ▸ | LMNA | P02545 | 3/20 | 0.50 |
| ▸ | POLB | P06746 | 2/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.48 |
| ▸ | TSHR | P16473 | 2/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.47 |
| ▸ | MAPT | P10636 | 2/20 | 0.47 |
| ▸ | BLM | P54132 | 1/20 | 0.47 |
| ▸ | ADORA2B | P29275 | 5/20 | 0.47 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.46 |
| ▸ | ACHE | P22303 | 2/20 | 0.46 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.46 |
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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Theobromine SCHEMBL27933569 | 0.94 | PMP22 (0.84) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL11599459 | 0.92 | CYP3A4 (1.00) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL3184 | 0.92 | CYP3A4 (1.00) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL1690622 | 0.92 | CYP3A4 (1.00) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL3119646 | 0.91 | PMP22 (0.79) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL606388 | 0.90 | CYP3A4 (0.96) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL7926330 | 0.90 | CYP3A4 (0.96) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL4021232 | 0.90 | CYP3A4 (0.96) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL29658415 | 0.90 | CYP3A4 (0.96) | PMP22MAPK1CYP3A4ADORA2APDE4A | |
| Theobromine SCHEMBL1291169 | 0.90 | CYP3A4 (0.96) | PMP22MAPK1CYP3A4ADORA2APDE4A |
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 67 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-11459341-B1 | Organic anion lithium ionic cocrystal compounds and compositions | UNIVERSITY OF SOUTH FLORIDA (US) | 2022-10-04 | — | — | US | claimed |
| EP-2986618-B1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | UNIV SOUTH FLORIDA (US) | 2021-12-01 | — | — | EP | claimed |
| US-10870665-B1 | Organic anion lithium ionic cocrystal compounds and compositions | UNIVERSITY OF SOUTH FLORIDA (US) | 2020-12-22 | — | — | US | claimed |
| US-10435416-B2 | Organic anion lithium ionic cocrystal compounds and compositions | UNIVERSITY OF SOUTH FLORIDA (US) | 2019-10-08 | — | — | US | claimed |
| US-20180057511-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | UNIVERSITY OF SOUTH FLORIDA (US) | 2018-03-01 | — | — | US | claimed |
| US-20160052941-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | UNIVERSITY OF SOUTH FLORIDA (US) | 2016-02-25 | — | — | US | claimed |
| EP-2986618-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | University of South Florida (US) | 2016-02-24 | — | — | EP | claimed |
| WO-2014172650-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | UNIVERSITY OF SOUTH FLORIDA (US) | 2014-10-23 | — | — | WO | claimed |
| US-20140213702-A1 | Precursors to Echogenic Polymer Microcapsules or Nanocapsules | DREXEL UNIVERSITY (US) | 2014-07-31 | — | — | US | claimed |
| CN-101133048-A | Preparation of pharmaceutically acceptable salts of piperazine compounds | SCHERING CORP (US) | 2008-02-27 | — | — | CN | claimed |
| US-6936718-B2 | Preparation of rotamer mixtures of pharmaceutical salts | SCHERING CORPORATION (US) | 2005-08-30 | — | — | US | claimed |
| US-20050171117-A1 | Preparation of pharmaceutical salts | GALA DINESH (US) | 2005-08-04 | — | — | US | claimed |
| CN-1599610-A | Preparation of pharmaceutical salts of 4((z)-(4-bromophenyl)(ethoxyimino)methyl)-1'-((2,4-dimethyl-1-oxido-3-pyridinyl)carbonyl)-4'-methyl-1,4'bipiperidine as ccr5-antagonists for the treatment of aid | SCHERING CORP (US) | 2005-03-23 | — | — | CN | claimed |
| CN-1596254-A | Process for the prereparation of compositions having an increased amount of pharmaceutically active salts of rotamers | SCHERING CORP (US) | 2005-03-16 | — | — | CN | claimed |
| EP-1451174-A2 | PROCESS FOR THE PREPARATION OF COMPOSITIONS HAVING AN INCREASED AMOUNT OF PHARMACEUTICALLY ACTIVE SALTS OF ROTAMERS | SCHERING CORPORATION (US) | 2004-09-01 | — | — | EP | claimed |
| EP-1448528-A2 | PREPARATION OF PHARMACEUTICAL SALTS OF 4((Z)-(4-BROMOPHENYL)(ETHOXYIMINO)METHYL)-1'-((2,4-DIMETHYL-1-OXIDO-3-PYRIDINYL)CARBONYL)-4'-METHYL-1,4'BIPIPERIDINE AS CCR5-ANTAGONISTS FOR THE TREATMENT OF AIDS AND RELATED HIV INFECTIONS | SCHERING CORPORATION (US) | 2004-08-25 | — | — | EP | claimed |
| WO-2003066593-A2 | PREPARATION OF PHARMACEUTICAL SALTS OF 4 ( (Z) - (4-BROMOPHENYL) (ETHOXYIMINO) METHYL )-1'-( (2,4-DIMETHYL-1-OXIDO-3-PYRIDINYL) CARBONYL) -4'-METHYL-1,4' BIPIPERIDINE AS CCR5-ANTAGONISTS FOR THE TREATMENT OF AIDS AND RELATED HIV INFECTIONS | SCHERING CORPORATION (US) | 2003-08-14 | — | — | WO | claimed |
| US-20030144510-A1 | receptor which are useful for the treatment of AIDS and related HIV infections, including the compound of Formula I. CCR-5 receptors have also been reported to mediate cell transfer in inflammatory diseases such as arthritis, | SCHERING CORPORATION | 2003-07-31 | — | — | US | claimed |
| US-20030139446-A1 | Preparation of pharmaceutical salts | SCHERING CORPORATION | 2003-07-24 | — | — | US | claimed |
| WO-2003048153-A1 | PROCESS FOR THE PREPARATION OF COMPOSITIONS HAVING AN INCREASED AMOUNT OF PHARMACEUTICALLY ACTIVE SALTS OF ROTAMERS | SCHERING CORPORATION (US) | 2003-06-12 | — | — | WO | claimed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (8 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.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20030139446-A1 | Preparation of pharmaceutical salts | PKD1, REN, ADCYAP1R1 | PMP22 2168/4885MAPK1 2563/4885CYP3A4 589/4885 |
| US-10435416-B2 | Organic anion lithium ionic cocrystal compounds and compositions | SLC10A6, MLX, LPXN | PMP22 1002/4885MAPK1 2141/4885CYP3A4 588/4885 |
| US-11459341-B1 | Organic anion lithium ionic cocrystal compounds and compositions | SLC10A6, MLX, LPXN | PMP22 1002/4885MAPK1 2141/4885CYP3A4 588/4885 |
| US-20160052941-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | SLC10A6, MLX, LPXN | PMP22 1002/4885MAPK1 2141/4885CYP3A4 588/4885 |
| US-20180057511-A1 | ORGANIC ANION LITHIUM IONIC COCRYSTAL COMPOUNDS AND COMPOSITIONS | SLC10A6, MLX, LPXN | PMP22 1002/4885MAPK1 2141/4885CYP3A4 588/4885 |
| US-20030144510-A1 | receptor which are useful for the treatment of AIDS and related HIV infections, including the compound of Formula I. CCR-5 receptors have also been reported to mediate cell transfer in inflammatory diseases such as arthritis, | CCR1, CCR5, CCR6 | PMP22 2502/4885MAPK1 496/4885CYP3A4 2970/4885 |
| US-10870665-B1 | Organic anion lithium ionic cocrystal compounds and compositions | SLC10A6, MLX, LPXN | PMP22 1002/4885MAPK1 2141/4885CYP3A4 588/4885 |
| US-20050171117-A1 | Preparation of pharmaceutical salts | PKD1, REN, ADCYAP1R1 | PMP22 2517/4885MAPK1 2362/4885CYP3A4 662/4885 |
“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.