Sugi Predict

Sugi Predict / Compounds / SCHEMBL892885

SCHEMBL892885

SCHEMBL892885

CC(C)(C)N(C(=O)O)[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 19/20 0.48
▸ MLNR O43193 2/20 0.46
▸ NR1I2 O75469 2/20 0.46
▸ SLCO2B1 O94956 2/20 0.46
▸ ABCB11 O95342 2/20 0.46
▸ ABCB1 P08183 2/20 0.46
▸ UGT1A1 P22309 2/20 0.46
▸ CCKAR P32238 2/20 0.46
▸ OPRK1 P41145 2/20 0.46
▸ GHSR Q92847 2/20 0.46
▸ SLCO1B3 Q9NPD5 2/20 0.46
▸ ABCG2 Q9UNQ0 2/20 0.46
▸ SLCO1B1 Q9Y6L6 2/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ SLC22A2 O15244 1/20 0.46
▸ SLC22A1 O15245 1/20 0.46
▸ ABCC3 O15438 1/20 0.46
▸ ABCC4 O15439 1/20 0.46
▸ ALDH1A1 P00352 1/20 0.46
▸ PGR P06401 1/20 0.46

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
SCHEMBL893696 0.95 MLNR (0.46) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893751 0.94 UGT1A1 (0.56) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893702 0.91 CYP3A4 (0.53) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL892866 0.91 CYP3A4 (0.53) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL892857 0.86 UGT1A1 (0.56) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893666 0.85 CYP3A4 (0.47) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893231 0.85 CYP3A4 (0.51) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL4397544 0.84 CYP3A4 (0.53) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893408 0.83 UGT1A1 (0.59) CYP3A4MLNRNR1I2SLCO2B1ABCB11
SCHEMBL893413 0.83 UGT1A1 (0.59) CYP3A4MLNRNR1I2SLCO2B1ABCB11

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 4 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 claimed
US-20130131085-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2013-05-23 — — US claimed
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBVIE INC. (US) 2014-08-28 — — US disclosed
US-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-04-05 — — 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 (3 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 8/4885MLNR 1233/4885NR1I2 327/4885
US-20130131085-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885MLNR 1233/4885NR1I2 327/4885
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR CYP3A4 8/4885MLNR 1233/4885NR1I2 327/4885

“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.