SCHEMBL2453702

SCHEMBL2453702

CC(=O)Oc1cc([N+](=O)[O-])c2c(c1)[C@]1(C)CCN(C)C1N2C

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACHE P22303 17/20 0.49
BCHE P06276 12/20 0.49
KDM4E B2RXH2 5/20 0.49
ALDH1A1 P00352 3/20 0.49
CYP2D6 P10635 2/20 0.49
SMN1; SMN2 Q16637 2/20 0.49
MEN1 O00255 1/20 0.49
CYP1A2 P05177 1/20 0.49
KMT2A Q03164 1/20 0.49
HIF1A Q16665 1/20 0.49
LMNA P02545 1/20 0.49
PTGS1 P23219 1/20 0.49
OPRM1 P35372 1/20 0.49
OPRK1 P41145 1/20 0.49
BLM P54132 1/20 0.49
HRH3 Q9Y5N1 1/20 0.49
HSD17B10 Q99714 1/20 0.46
NPC1 O15118 1/20 0.46
MAPT P10636 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.

Compoundsimilaritytop predictedshared targets
SCHEMBL2453700 1.00 ACHE (0.49) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL2598910 1.00 ACHE (0.49) ACHEBCHEKDM4EALDH1A1CYP2D6
Fumaric Acid SCHEMBL8827778 0.94 KDM4E (0.51) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL2598838 0.89 ACHE (0.52) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL10660834 0.89 ACHE (0.52) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL2460071 0.89 ACHE (0.52) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL2456588 0.87 ACHE (0.48) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL2456592 0.87 ACHE (0.48) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL8827770 0.85 ACHE (0.46) ACHEBCHEKDM4EALDH1A1CYP2D6
SCHEMBL8827765 0.85 ACHE (0.46) ACHEBCHEKDM4EALDH1A1CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110224128-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF MUSCULAR DYSTROPHY WHALEN ANNE 2011-09-15 US disclosed
US-5663190-A INHIBITORS OF ACETYLCHOLINESTERASE, TREATMENT OF ALZHEIMER*S DISEASE HOECHST MARION ROUSSEL, INC. (US) 1997-09-02 US disclosed
US-5639892-A ANTIDEPRESSANTS, ALZHEIMER'S DISEASE HOECHST-MARION-ROUSSEL, INC. (US) 1997-06-17 US disclosed
US-5621114-A REACTING A THIO OR PHENOL COMPOUND WITH 1,1-CARBONYLIMIDAZOLE OR 1,1-THIOCARBONYLDIIMIDAZOLE, REACTING THE INTERMEDIATE WITH SECONDARY AMINE COMPOUND; USEFUL AS ANALGESIC AND MEMORY ENHANCING AGENT HOECHST MARION ROUSSEL, INC. (US) 1997-04-15 US disclosed
US-5550254-A REACTING CARBOXYLIC ACID WITH CARBONYLDIIMIDAZOLE OR THIOCARBONYLDIIMIDAZOLE, ADDING PHENOL OR THIOPHENOL COMPOUND HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1996-08-27 US disclosed
US-5550253-A REACTING PHENOL OR THIOPHENOL DERIVATIVE WITH LOWER ALKYL P-TOLUENESULFONATE, OPTIONALLY REDUCING NITRO GROUPS TO AMINO GROUPS AND ACYLATING OR ALKYLATING THEM HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1996-08-27 US disclosed
US-5547977-A Memory enhancing and analgesic 1,2,3,3A,8,8A-hexahydro-3A,8(and 1,3A,8)-di (and Tri) methylpyrrolo (2,3-B) indoles HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1996-08-20 US disclosed
US-5541340-A Method of preparing 1,2,3,3a,8,8a-hexahydro-3a,8(and 1,3a,8)-Di(and Tri)methylpyrrolo[2,3,-b] indoles HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1996-07-30 US disclosed
US-5541216-A Memory enhancing and analgsic 1,2,3,3A,8,8A-Hexahydro--3A, 8(And1,3A,8)-Di (and Tri) Methylpyrrolo(2,3-B Indoles HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1996-07-30 US disclosed
US-4791107-A Memory enhancing and analgesic 1,2,3,3A,8,8A-hexahydro-3A,8 (and) 1,3A,8)-di(and tri)methylpyrrolo(2,3-B)indoles, compositions and use HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1988-12-13 US disclosed
EP-0253372-A2 1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indoles, a process for their preparation and their use as medicaments HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1988-01-20 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 (1 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-20110224128-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF MUSCULAR DYSTROPHY PYGM, TNNC1, MYOF ACHE 1597/4885BCHE 1102/4885KDM4E 2360/4885

“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.