Sugi Predict

Sugi Predict / Compounds / SCHEMBL893360

SCHEMBL893360

SCHEMBL893360

CC(C)N(C(=O)O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 20/20 0.56
▸ CYP2D6 P10635 2/20 0.55
▸ CYP2C19 P33261 2/20 0.55
▸ MEN1 O00255 1/20 0.55
▸ SLC22A2 O15244 1/20 0.55
▸ SLC22A1 O15245 1/20 0.55
▸ ABCC3 O15438 1/20 0.55
▸ ABCC4 O15439 1/20 0.55
▸ MLNR O43193 1/20 0.55
▸ NR1I2 O75469 1/20 0.55
▸ SLCO2B1 O94956 1/20 0.55
▸ ABCB11 O95342 1/20 0.55
▸ ALDH1A1 P00352 1/20 0.55
▸ PGR P06401 1/20 0.55
▸ ABCB1 P08183 1/20 0.55
▸ HTR1A P08908 1/20 0.55
▸ ADRA2A P08913 1/20 0.55
▸ ADORA3 P0DMS8 1/20 0.55
▸ MAPT P10636 1/20 0.55
▸ CHRM1 P11229 1/20 0.55

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
SCHEMBL893845 0.89 CYP3A4 (0.56) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893253 0.88 CYP3A4 (0.60) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL892866 0.87 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893702 0.87 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893407 0.87 CYP3A4 (0.55) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL16281945 0.86 CYP3A4 (0.59) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893262 0.85 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893794 0.85 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893908 0.85 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2
SCHEMBL893900 0.85 CYP3A4 (0.53) CYP3A4CYP2D6CYP2C19MEN1SLC22A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBVIE INC. (US) 2014-08-28 — — US disclosed
US-20130131085-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2013-05-23 — — US disclosed
US-20120309762-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-12-06 — — US disclosed
EP-2465855-A1 Cytochrome P450 oxidase inhibitors and uses thereof Abbott Laboratories (US) 2012-06-20 — — EP disclosed
EP-2465856-A2 Cytochrome P450 oxidase inhibitors and uses thereof Abbott Laboratories (US) 2012-06-20 — — EP disclosed
US-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-04-05 — — US disclosed
US-20080161246-A1 Improving the pharmacokinetics of drugs such as antiviral agents that are metabolized by CYP enzymes; N-heterocyclic compounds containing carbamate group, where is excluded; 1,3-thiazol-5-ylmethyl 1,1-dibenzylbut-3-enylcarbamate for example ABBOTT LABORATORIES (US) 2008-07-03 — — 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 (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-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885CYP2D6 5/4885CYP2C19 12/4885
US-20080161246-A1 Improving the pharmacokinetics of drugs such as antiviral agents that are metabolized by CYP enzymes; N-heterocyclic compounds containing carbamate group, where is excluded; 1,3-thiazol-5-ylmethyl 1,1-dibenzylbut-3-enylcarbamate for example CYP3A4, CYP3A5, CYP2B6 CYP3A4 1/4885CYP2D6 7/4885CYP2C19 10/4885
US-20120309762-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885CYP2D6 5/4885CYP2C19 12/4885
US-20130131085-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885CYP2D6 5/4885CYP2C19 12/4885
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885CYP2D6 5/4885CYP2C19 12/4885

“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.