Sugi Predict

Sugi Predict / Compounds / SCHEMBL4160843

SCHEMBL4160843

SCHEMBL4160843

C[C@H](C#N)c1ccc(Br)cc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALOX5 P09917 1/20 0.41
▸ KDM4E B2RXH2 2/20 0.40
▸ PYCR1 P32322 1/20 0.40
▸ ALDH1A1 P00352 3/20 0.39
▸ HPGD P15428 2/20 0.39
▸ SMN1; SMN2 Q16637 2/20 0.39
▸ CYP2A6 P11509 1/20 0.38
▸ CTSK P43235 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ ESR1 P03372 2/20 0.36
▸ ESR2 Q92731 2/20 0.36
▸ GAA P10253 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ GFER P55789 1/20 0.36
▸ CYP11B1 P15538 1/20 0.35
▸ CYP11B2 P19099 1/20 0.35
▸ HTR2A P28223 1/20 0.34
▸ MAOA P21397 1/20 0.34
▸ MAOB P27338 1/20 0.34
▸ NAAA Q02083 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
SCHEMBL164184 1.00 ALOX5 (0.41) ALOX5KDM4EPYCR1ALDH1A1HPGD
SCHEMBL6565095 0.87 ESR1 (0.43) ALDH1A1CYP1A2ESR1ESR2GAA
SCHEMBL955060 0.80 TYR (0.41) KDM4EPYCR1ALDH1A1HPGDSMN1; SMN2
SCHEMBL958687 0.78 ALDH1A1 (0.44) ALOX5ALDH1A1SMN1; SMN2CYP2A6ESR1
SCHEMBL10952365 0.77 ESR1 (0.47) ALOX5KDM4EPYCR1ALDH1A1HPGD
SCHEMBL4145904 0.76 MEN1 (0.38) KDM4EALDH1A1HPGDSMN1; SMN2ESR1
SCHEMBL909757 0.76 ADRB2 (0.50) ALDH1A1HPGDSMN1; SMN2CYP2A6CYP1A2
SCHEMBL450037 0.76 ESR1 (0.61) ALDH1A1SMN1; SMN2CYP1A2ESR1ESR2
SCHEMBL12263781 0.76 ESR1 (0.36) ALDH1A1CYP1A2ESR1ESR2CYP11B1
SCHEMBL8088810 0.76 LMNA (0.46) ALDH1A1HPGDSMN1; SMN2ESR1ESR2

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-8329897-B2 Synthesis of inhibitors of 11β-hydroxysteroid dehydrogenase type 1 VITAE PHARMACEUTICALS, INC. (US) 2012-12-11 — — US disclosed
US-20120232050-A1 Cyclic Inhibitors of 11 beta-Hydroxysteroid Dehydrogenase 1 VITAE PHARMACEUTICALS, INC. (US) 2012-09-13 — — US disclosed
US-20120184549-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-07-19 — — US disclosed
US-20120178746-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 Vitae Pharmaceuticals, Inc. Boehringer Ingelheim International GmbH 2012-07-12 — — US disclosed
US-20120108579-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 VITAE PHARMACEUTICALS, INC. (US) 2012-05-03 — — US disclosed
US-20120040973-A1 DERIVATIVES OF [1,3]OXAZIN-2-ONE USEFUL FOR THE TREATMENT OF METABOLIC DISEASES SUCH AS LIPID DISORDERS VITAE PHARMACEUTICALS, INC. (US) 2012-02-16 — — US disclosed
US-8114868-B2 Cyclic inhibitors of 11β-hydroxysteroid dehydrogenase 1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-02-14 — — US disclosed
US-20110269957-A1 SYNTHESIS OF INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 — — US disclosed
US-20110263584-A1 Cyclic Inhibitors Of 11Beta-Hydroxysteroid Dehydrogenase 1 Vitae Pharmaceuticals, Inc. Boehringer Ingelheim International GmbH 2011-10-27 — — US disclosed
US-20110009402-A1 Cyclic Inhibitors of 11Beta-Hydroxysteroid Dehydrogenase 1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2011-01-13 — — US disclosed
US-20100256363-A1 SYNTHESIS OF INHIBITORS OF 11ß-HYDROXYSTEROID DEHYDROGENASE TYPE 1 VITAE PHARMACEUTICALS, INC. 2010-10-07 — — 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 (9 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-20110263584-A1 Cyclic Inhibitors Of 11Beta-Hydroxysteroid Dehydrogenase 1 HSD11B1, HSD17B1, HSD11B2 ALOX5 2351/4885KDM4E 3785/4885PYCR1 404/4885
US-20120108579-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 HSD11B1, HSD11B2, HSD3B1 ALOX5 43/4885KDM4E 2592/4885PYCR1 596/4885
US-20110269957-A1 SYNTHESIS OF INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 HSD11B1, HSD17B1, HSD11B2 ALOX5 597/4885KDM4E 3324/4885PYCR1 846/4885
US-20120184549-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 HSD11B1, HSD11B2, HSD3B1 ALOX5 223/4885KDM4E 3441/4885PYCR1 364/4885
US-20110009402-A1 Cyclic Inhibitors of 11Beta-Hydroxysteroid Dehydrogenase 1 HSD11B1, HSD11B2, HSD3B1 ALOX5 223/4885KDM4E 3461/4885PYCR1 356/4885
US-20120040973-A1 DERIVATIVES OF [1,3]OXAZIN-2-ONE USEFUL FOR THE TREATMENT OF METABOLIC DISEASES SUCH AS LIPID DISORDERS HSD11B1, HSD11B2, HSD17B1 ALOX5 453/4885KDM4E 3015/4885PYCR1 203/4885
US-20120232050-A1 Cyclic Inhibitors of 11 beta-Hydroxysteroid Dehydrogenase 1 HSD11B1, HSD3B1, HSD11B2 ALOX5 1027/4885KDM4E 3252/4885PYCR1 388/4885
US-20100256363-A1 SYNTHESIS OF INHIBITORS OF 11ß-HYDROXYSTEROID DEHYDROGENASE TYPE 1 HSD11B1, HSD11B2, HSD17B1 ALOX5 453/4885KDM4E 3505/4885PYCR1 746/4885
US-20120178746-A1 CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1 HSD11B1, HSD11B2, HSD3B1 ALOX5 223/4885KDM4E 3441/4885PYCR1 364/4885

“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.