SCHEMBL827104

SCHEMBL827104

F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 18/20 1.00
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
NR1I2 O75469 4/20 0.40
CYP2C19 P33261 1/20 0.40
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
GLA P06280 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
HSD11B2 P80365 1/20 0.33

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
SCHEMBL827105 1.00 HSD11B1 (1.00) HSD11B1CYP3A4CYP2D6CYP2C9NR1I2
Water SCHEMBL1003615 0.99 HSD11B1 (0.98) HSD11B1CYP3A4CYP2D6CYP2C9NR1I2
Water SCHEMBL1003616 0.99 HSD11B1 (0.98) HSD11B1CYP3A4CYP2D6CYP2C9NR1I2
SCHEMBL31419779 0.92 HSD11B1 (0.84) HSD11B1CYP3A4CYP2D6CYP2C9NR1I2
SCHEMBL16868571 0.91 HSD11B1 (0.83) HSD11B1CYP3A4CYP2D6CYP2C9NR1I2
SCHEMBL2667918 0.88 HSD11B1 (0.78) HSD11B1CYP3A4CYP2D6CYP2C9
SCHEMBL2667625 0.88 HSD11B1 (0.78) HSD11B1CYP3A4CYP2D6CYP2C9
SCHEMBL2667471 0.87 HSD11B1 (0.79) HSD11B1NR1I2CYP2C19HSD11B2
SCHEMBL14619946 0.85 HSD11B1 (0.74) HSD11B1CYP3A4CYP2D6CYP2C9
SCHEMBL4538415 0.85 HSD11B1 (0.75) HSD11B1NR1I2CYP2C19HSD11B2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7875642-B2 3-[1-(4-Chlorophenyl)-trans-3-fluorocyclobutyl]-4,5-dicyclopropyl-r-4H-1,2,4-triazole anhydrate; Type 2 diabetes, hyperglycemia, obesity, dyslipidemia, hypertension, and cognitive impairment MERCK SHARP & DOHME CORP. (US) 2011-01-25 US claimed
US-20090186928-A1 Novel crystalline forms of an inhibitor of 11-beta-hydroxysteroid dehydrogenase type 1 MERCK SHARP & DOHME LLC 2009-07-23 US claimed
EP-1711477-A4 NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 MERCK & CO INC (US) 2009-06-10 EP claimed
JP-2007519726-A 2007-07-19 JP claimed
EP-1711477-A1 NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 Merck & Co., Inc. (US) 2006-10-18 EP claimed
WO-2005073200-A1 NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 MERCK & CO., INC. (US) 2005-08-11 WO claimed
EP-4104838-A1 Use of DPP IV inhibitors Boehringer Ingelheim International GmbH (DE) 2022-12-21 EP disclosed
US-20220184088-A1 USES OF DPP IV INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2022-06-16 US disclosed
US-20200222411-A1 USES OF DPP IV INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2020-07-16 US disclosed
US-10668074-B2 2020-06-02 US disclosed
US-10039772-B2 Methods and compositions for treating alcohol use disorders SANNA PIETRO PAOLO (US) 2018-08-07 US disclosed
US-10039772-B2 Methods and compositions for treating alcohol use disorders SANNA PIETRO PAOLO (US) 2018-08-07 US disclosed
EP-2464228-B1 SUBSTITUTED CYCLOPROPYL COMPOUNDS, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT MERCK SHARP & DOHME (US) 2017-12-06 EP disclosed
CN-1910161-A Novel crystal form of 11-beta-hydroxysteroid dehydrogenase type 1 inhibitor MERCK & CO INC (US) 2007-02-07 CN disclosed
EP-1711477-A1 NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 Merck & Co., Inc. (US) 2006-10-18 EP disclosed
WO-2005073200-A1 NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 MERCK & CO., INC. (US) 2005-08-11 WO disclosed
WO-2004110375-A2 COMBINATION THERAPY FOR THE TREATMENT OF DIABETES MERCK & CO., INC. (US) 2004-12-23 WO disclosed
US-20040106664-A1 11-Beta-hydroxysteroid dehydrogenase 1 inhibitors useful for the treatment of diabetes, obesity and dyslipidemia MERCK SHARP & DOHME LLC 2004-06-03 US disclosed
US-6730690-B2 DELAYING THE ONSET OR REDUCING THE RISK OF DEVELOPING ATHEROSCLEROSIS IN A HUMAN PATIENT COMPRISING ADMINISTERING TO SAID PATIENT AN EFFECTIVE AMOUNT OF A COMPOUND OF INVENTION AND AN HMG-COA REDUCTASE INHIBITOR MERCK & CO., INC. 2004-05-04 US disclosed
US-20040048912-A1 11-BETA-HYDROXYSTEROID DEHYDROGENASE 1 INHIBITORS USEFUL FOR THE TREATMENT OF DIABETES, OBESITY AND DYSLIPIDEMIA MERCK SHARP & DOHME LLC 2004-03-11 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-20040048912-A1 11-BETA-HYDROXYSTEROID DEHYDROGENASE 1 INHIBITORS USEFUL FOR THE TREATMENT OF DIABETES, OBESITY AND DYSLIPIDEMIA HSD11B1, HSD17B1, HSD11B2 HSD11B1 1/4885CYP3A4 269/4885CYP2D6 325/4885
US-10039772-B2 Methods and compositions for treating alcohol use disorders HSD3B1, HSD11B1, HSD3B2 HSD11B1 2/4885CYP3A4 133/4885CYP2D6 193/4885
US-20220184088-A1 USES OF DPP IV INHIBITORS DPP4, DPP3, DPP7 HSD11B1 780/4885CYP3A4 175/4885CYP2D6 246/4885
US-20040106664-A1 11-Beta-hydroxysteroid dehydrogenase 1 inhibitors useful for the treatment of diabetes, obesity and dyslipidemia HSD11B1, HSD11B2, HSD17B1 HSD11B1 1/4885CYP3A4 323/4885CYP2D6 277/4885
US-20200222411-A1 USES OF DPP IV INHIBITORS DPP4, DPP3, DPP7 HSD11B1 780/4885CYP3A4 175/4885CYP2D6 246/4885
US-20090186928-A1 Novel crystalline forms of an inhibitor of 11-beta-hydroxysteroid dehydrogenase type 1 HSD11B1, HSD3B1, HSD11B2 HSD11B1 1/4885CYP3A4 86/4885CYP2D6 311/4885
US-10668074-B2 DPP4, DPP7, DPP3 HSD11B1 887/4885CYP3A4 135/4885CYP2D6 103/4885

“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.