SCHEMBL678456

SCHEMBL678456

COc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2c1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 4/20 0.66
KMT2A Q03164 6/20 0.64
MEN1 O00255 5/20 0.64
FAAH O00519 1/20 0.64
MAPT P10636 4/20 0.55
LMNA P02545 3/20 0.55
GAA P10253 2/20 0.55
PKM P14618 2/20 0.55
POLB P06746 2/20 0.55
MTNR1A P48039 4/20 0.54
NQO2 P16083 2/20 0.54
MTNR1B P49286 2/20 0.53
ALDH1A1 P00352 2/20 0.53
HPGD P15428 2/20 0.53
KDM4E B2RXH2 1/20 0.53
CYP1A1 P04798 1/20 0.53
MPO P05164 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP3A4 P08684 1/20 0.53
HTR1A P08908 1/20 0.53

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
SCHEMBL29454821 1.00 HTR2A (0.66) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2243718 0.89 HTR2A (0.65) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2241359 0.89 HTR2A (0.57) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2244547 0.88 HTR2A (0.56) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2242091 0.88 HTR2A (0.60) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL4652726 0.87 MAPT (0.62) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2243980 0.87 KMT2A (0.62) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2243480 0.87 CDK2 (0.73) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL2246486 0.87 HTR2A (0.62) HTR2AKMT2AMEN1FAAHMAPT
SCHEMBL11956684 0.87 KMT2A (0.62) HTR2AKMT2AMEN1FAAHMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2275096-A2 Neurogenesis via modulation of the muscarinic receptors Braincells, Inc. (US) 2011-01-19 EP claimed
EP-2275095-A2 Neurogenesis by muscarinic receptor modulation Braincells, Inc. (US) 2011-01-19 EP claimed
EP-2258359-A2 Neurogenesis by muscarinic receptor modulation with sabcomelin Braincells, Inc. (US) 2010-12-08 EP claimed
EP-2258357-A2 Neurogenesis with acetylcholinesterase inhibitor Braincells, Inc. (US) 2010-12-08 EP claimed
US-4880826-A Melatonin antagonist ZISAPEL NAVA (IL) 1989-11-14 US claimed
US-20240156775-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS VANDA PHARMACEUTICALS INC. 2024-05-16 US disclosed
US-11918557-B2 Treatment of circadian rhythm disorders VANDA PHARMACEUTICALS INC. (US) 2024-03-05 US disclosed
US-20230210810-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS VANDA PHARMACEUTICALS INC. 2023-07-06 US disclosed
US-20210161854-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS VANDA PHARMACEUTICALS INC. 2021-06-03 US disclosed
US-10945988-B2 Treatment of circadian rhythm disorders VANDA PHARMACEUTICALS INC. (US) 2021-03-16 US disclosed
EP-3620794-A1 DETERMINING A CIRCADIAN RHYTHM Vanda Pharmaceuticals Inc. (US) 2020-03-11 EP disclosed
US-10555919-B2 Melatonin in autoimmune disease THE BRIGHAM AND WOMEN'S HOSPITAL, INC. (US) 2020-02-11 US disclosed
WO-2005063297-A2 MELATONIN COMBINATION THERAPY FOR IMPROVING SLEEP QUALITY SEPRACOR INC. (US) 2005-07-14 WO disclosed
US-20050020664-A1 Derivatives of tryptamine and analogous compounds, and pharmaceutical formulations containing them NEURIM PHARMACEUTICALS (1991) LTD. (IL) 2005-01-27 US disclosed
EP-1331935-A4 DERIVATIVES OF TRYPTAMINE AND ANALOGOUS COMPOUNDS, AND PHARMACEUTICAL FORMULATIONS CONTAINING THEM NEURIM PHARMA 1991 (IL) 2004-12-01 EP disclosed
US-6780884-B2 NOVEL COMPOUNDS RELATED TO MELATONIN, BUT WITH PHARMACOLOGICAL OR PHARMACOKINETIC PROFILES DIFFERENT FROM MELATONIN NEURIM PHARMACEUTICALS (1991) LTD. (IL) 2004-08-24 US disclosed
US-20040029950-A1 Derivating of tryptamine and analogous componds and pharmaceutical formulations containing them NEURIM PHARMACEUTICALS (1991) LTD. (IL) 2004-02-12 US disclosed
EP-1331935-A2 DERIVATIVES OF TRYPTAMINE AND ANALOGOUS COMPOUNDS, AND PHARMACEUTICAL FORMULATIONS CONTAINING THEM NEURIM PHARMACEUTICALS (1991) LIMITED (IL) 2003-08-06 EP disclosed
WO-2002028347-A2 DERIVATIVES OF TRYPTAMINE AND ANALOGOUS COMPOUNDS, AND PHARMACEUTICAL FORMULATIONS CONTAINING THEM NEURIM PHARMACEUTICALS (1991) LTD. (IL) 2002-04-11 WO disclosed
US-4880826-A Melatonin antagonist ZISAPEL NAVA (IL) 1989-11-14 US 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 (7 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-20050020664-A1 Derivatives of tryptamine and analogous compounds, and pharmaceutical formulations containing them TPH1, TPH2, TPSB2 HTR2A 8/4885KMT2A 619/4885MEN1 50/4885
US-20240156775-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS CRY1, PER2, CRY2 HTR2A 39/4885KMT2A 856/4885MEN1 1576/4885
US-20230210810-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS CRY1, PER2, CRY2 HTR2A 39/4885KMT2A 856/4885MEN1 1576/4885
US-20040029950-A1 Derivating of tryptamine and analogous componds and pharmaceutical formulations containing them TPH2, TPH1, TPSD1 HTR2A 14/4885KMT2A 300/4885MEN1 306/4885
US-10945988-B2 Treatment of circadian rhythm disorders CRY1, PER2, CRY2 HTR2A 39/4885KMT2A 856/4885MEN1 1576/4885
US-20210161854-A1 TREATMENT OF CIRCADIAN RHYTHM DISORDERS CRY1, PER2, CRY2 HTR2A 39/4885KMT2A 856/4885MEN1 1576/4885
US-11918557-B2 Treatment of circadian rhythm disorders CRY1, PER2, CRY2 HTR2A 39/4885KMT2A 856/4885MEN1 1576/4885

“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.