SCHEMBL3227451

SCHEMBL3227451

COC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCC1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.58
CYP1A2 P05177 2/20 0.58
CYP2C19 P33261 2/20 0.58
KMT2A Q03164 2/20 0.58
LMNA P02545 1/20 0.58
CYP3A4 P08684 1/20 0.58
CYP2D6 P10635 1/20 0.58
ALOX15 P16050 1/20 0.58
TSHR P16473 1/20 0.58
NPSR1 Q6W5P4 2/20 0.56
MAPT P10636 2/20 0.56
HTR1E P28566 1/20 0.56
S1PR3 Q99500 1/20 0.56
CYP2C9 P11712 1/20 0.52
ADRA1D P25100 4/20 0.49
ADRA1A P35348 4/20 0.49
ADRA1B P35368 3/20 0.49
SIGMAR1 Q99720 3/20 0.48
SLC6A3 Q01959 1/20 0.45
ALDH1A1 P00352 1/20 0.44

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
SCHEMBL1465773 0.94 MEN1 (0.54) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL3903075 0.87 L3MBTL1 (0.58) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL12273135 0.84 LMNA (0.68) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL15054545 0.83 SLC6A4 (0.46) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL3904346 0.81 MEN1 (0.58) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL3224174 0.81 NPSR1 (0.55) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL15054977 0.80 MEN1 (0.48) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL17109512 0.80 NPSR1 (0.53) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL5369238 0.80 NPSR1 (0.53) MEN1CYP1A2CYP2C19KMT2ALMNA
SCHEMBL3486450 0.79 MAPT (0.51) MEN1CYP2C19KMT2ALMNACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3661909-B1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-08-16 EP disclosed
EP-3694502-B1 NOVEL SUBSTITUTED CYCLOBUTYLBENZENE COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-08-02 EP disclosed
US-11319283-B2 Substituted cyclobutylbenzene compounds as indoleamine 2,3-dioxygenase (IDO) inhibitors MERCK SHARP & DOHME CORP. (US) 2022-05-03 US disclosed
US-11208407-B2 Substituted phenyl compounds as indoleamine 2,3-dioxygenase (IDO) inhibitors MERCK SHARP & DOHME CORP. (US) 2021-12-28 US disclosed
US-20200277252-A1 NOVEL SUBSTITUTED CYCLOBUTYLBENZENE COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME CORP. (US) 2020-09-03 US disclosed
EP-3694502-A1 NOVEL SUBSTITUTED CYCLOBUTYLBENZENE COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS Merck Sharp & Dohme Corp. (US) 2020-08-19 EP disclosed
US-20200216443-A1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME CORP. (US) 2020-07-09 US disclosed
EP-3661909-A1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS Merck Sharp & Dohme Corp. (US) 2020-06-10 EP disclosed
WO-2019074747-A1 NOVEL SUBSTITUTED CYCLOBUTYLBENZENE COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-04-18 WO disclosed
WO-2019027855-A1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-02-07 WO disclosed
WO-2019027855-A1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-02-07 WO disclosed
US-20100144722-A1 NOVEL HETEROCYCLIC COMPOUNDS AS GATA MODULATORS DR. REDDY'S LABORATORIES LTD. (IN) 2010-06-10 US disclosed
US-20100144722-A1 NOVEL HETEROCYCLIC COMPOUNDS AS GATA MODULATORS DR. REDDY'S LABORATORIES LTD. (IN) 2010-06-10 US disclosed
US-20100144722-A1 NOVEL HETEROCYCLIC COMPOUNDS AS GATA MODULATORS DR. REDDY'S LABORATORIES LTD. (IN) 2010-06-10 US disclosed
WO-2010028179-A1 HETEROCYCLIC COMPOUNDS AS GATA MODULATORS DR. REDDY'S LABORATORIES LTD. (IN) 2010-03-11 WO disclosed
WO-2010028179-A1 HETEROCYCLIC COMPOUNDS AS GATA MODULATORS DR. REDDY'S LABORATORIES LTD. (IN) 2010-03-11 WO disclosed
US-6124354-A TREATMENT OF URINARY INCONTINENCE OR IRRITABLE BOWEL SYNDROME PHARMACIA & UPJOHN AB (SE) 2000-09-26 US disclosed
EP-0923536-A1 ARYLCYCLOALKANE CARBOXYLIC ESTERS, THEIR USE, PHARMACEUTICAL COMPOSITIONS AND PREPARATION Pharmacia & Upjohn Aktiebolag (SE) 1999-06-23 EP disclosed
WO-1998004517-A1 ARYLCYCLOALKANE CARBOXYLIC ESTERS, THEIR USE, PHARMACEUTICAL COMPOSITIONS AND PREPARATION PHARMACIA & UPJOHN AB (SE) 1998-02-05 WO 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 (5 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-20100144722-A1 NOVEL HETEROCYCLIC COMPOUNDS AS GATA MODULATORS GATAD2B, GATAD2A, RUNX1 MEN1 1320/4885CYP1A2 558/4885CYP2C19 289/4885
US-20200216443-A1 NOVEL SUBSTITUTED PHENYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS IDO1, IDO2, KYNU MEN1 2565/4885CYP1A2 810/4885CYP2C19 1915/4885
US-11319283-B2 Substituted cyclobutylbenzene compounds as indoleamine 2,3-dioxygenase (IDO) inhibitors IDO1, IDO2, KYNU MEN1 2348/4885CYP1A2 676/4885CYP2C19 1500/4885
US-20200277252-A1 NOVEL SUBSTITUTED CYCLOBUTYLBENZENE COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS IDO1, IDO2, KYNU MEN1 2583/4885CYP1A2 640/4885CYP2C19 1193/4885
US-11208407-B2 Substituted phenyl compounds as indoleamine 2,3-dioxygenase (IDO) inhibitors IDO1, IDO2, INMT MEN1 2184/4885CYP1A2 766/4885CYP2C19 1820/4885

“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.