SCHEMBL4175406

SCHEMBL4175406

[O-][n+]1cccc2cc3c(cc21)CCNC3

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PNMT P11086 9/20 0.41
ADRA2A P08913 3/20 0.41
ADRA2B P18089 2/20 0.41
ADRA2C P18825 2/20 0.41
CD44 P16070 1/20 0.41
MAOB P27338 1/20 0.41
ASIC3 Q9UHC3 1/20 0.39
DRD2 P14416 2/20 0.37
DRD3 P35462 2/20 0.37

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
SCHEMBL3247336 0.76 PNMT (0.61) PNMTADRA2AADRA2BADRA2CCD44
SCHEMBL282079 0.72 CA12 (0.42)
SCHEMBL28308553 0.70 PNMT (0.48) PNMTADRA2AADRA2BADRA2CCD44
SCHEMBL14742904 0.67 ATM (0.54)
SCHEMBL6307312 0.66 HTR2C (0.64) PNMTCD44MAOBASIC3DRD2
SCHEMBL6312545 0.65 ALDH1A1 (0.47) PNMTADRA2AADRA2BADRA2CCD44
SCHEMBL3730208 0.64 ATM (0.40)
SCHEMBL9227699 0.64 ATM (0.40)
SCHEMBL5894181 0.64 ATM (0.40)
SCHEMBL6304990 0.64 PNMT (0.53) PNMTADRA2AADRA2BADRA2CCD44

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7625920-B2 Fluorinated 4-azasteroid derivatives as androgen receptor modulators MERCK & CO., INC. (US) 2009-12-01 US disclosed
US-7625919-B2 4-azasteroid derivatives as androgen receptor modulators MERCK & CO., INC. (US) 2009-12-01 US disclosed
US-7622592-B2 Carbonylamino-benzimidazole derivatives as androgen receptor modulators MERCK & CO., INC. (US) 2009-11-24 US disclosed
US-7605152-B2 17-hydroxy-4-aza-androstan-3-ones as androgen receptor modulators MERCK & CO., INC. (US) 2009-10-20 US disclosed
US-20090082320-A1 Fluorinated 4-azasteroid derivatives as androgen receptor modulators MERCK SHARP & DOHME CORP. 2009-03-26 US disclosed
US-7402577-B2 Androstane 17-beta-carboxamides as androgen receptor modulators MERCK & CO., INC. (US) 2008-07-22 US disclosed
EP-1879889-A1 PROCESS FOR MAKING FLUORINATED 4-AZASTEROID DERIVATIVES AND INTERMEDIATE THEREOF Merck & Co., Inc. (US) 2008-01-23 EP disclosed
US-7301026-B2 Process for making fluorinated 4-azasteroid derivatives MERCK & CO., INC (US) 2007-11-27 US disclosed
EP-1581217-A4 CARBONYLAMINO-BENZIMIDAZOLE DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS MERCK & CO INC (US) 2007-07-11 EP disclosed
US-20070088042-A1 Fluorinated 4-azasteroid derivatives as androgen receptor modulators MEISSNER ROBERT S 2007-04-19 US disclosed
EP-1501512-A2 4-AZASTEROID DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS Merck & Co., Inc. (US) 2005-02-02 EP disclosed
EP-1485095-A1 FLUORINATED 4-AZASTEROID DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS Merck & Co., Inc. (US) 2004-12-15 EP disclosed
US-20040235808-A1 Androstanes as androgen receptor modulators WANG JIABING (US) 2004-11-25 US disclosed
US-20040220159-A1 Androstane 17-beta-carboxamides as androgen receptor modulators MERCK SHARP & DOHME CORP. 2004-11-04 US disclosed
EP-1429779-A2 ANDROSTANES AS ANDROGEN RECEPTOR MODULATORS Merck & Co., Inc. (US) 2004-06-23 EP disclosed
WO-2004041277-A1 CARBONYLAMINO-BENZIMIDAZOLE DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2004-05-21 WO disclosed
WO-2004033445-A1 4-AMINO-AZEPAN-3-ONE COMPOUNDS AS CATHEPSIN K INHIBITORS USEFUL IN THE TREATMENT OF OSTEOPOROSIS MERCK FROSST CANADA & CO. (CA) 2004-04-22 WO disclosed
WO-2003092588-A2 4-AZASTEROID DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2003-11-13 WO disclosed
WO-2003077919-A1 FLUORINATED 4-AZASTEROID DERIVATIVES AS ANDROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2003-09-25 WO disclosed
WO-2003026568-A2 ANDROSTANES AS ANDROGEN RECEPTOR MODULATORS MERCK & CO., INC. (US) 2003-04-03 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 (4 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-20070088042-A1 Fluorinated 4-azasteroid derivatives as androgen receptor modulators FSHR, AR, NR5A1 PNMT 4500/4885ADRA2A 595/4885ADRA2B 566/4885
US-20040220159-A1 Androstane 17-beta-carboxamides as androgen receptor modulators CYP19A1, SHBG, AR PNMT 3069/4885ADRA2A 329/4885ADRA2B 425/4885
US-20090082320-A1 Fluorinated 4-azasteroid derivatives as androgen receptor modulators FSHR, AR, NR5A1 PNMT 4500/4885ADRA2A 595/4885ADRA2B 566/4885
US-20040235808-A1 Androstanes as androgen receptor modulators SHBG, FSHR, AR PNMT 3990/4885ADRA2A 206/4885ADRA2B 304/4885

“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.