Sugi Predict

Sugi Predict / Compounds / SCHEMBL3613868

SCHEMBL3613868

SCHEMBL3613868

CC(C)CCC(=O)N1CCc2cc(C(=O)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)ccc2C1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 4/20 0.54
▸ MAPT P10636 3/20 0.54
▸ CYP1A2 P05177 2/20 0.54
▸ CYP2C9 P11712 2/20 0.54
▸ CYP2C19 P33261 2/20 0.54
▸ PLA2G1B P04054 1/20 0.54
▸ CYP3A4 P08684 1/20 0.54
▸ CYP2D6 P10635 1/20 0.54
▸ ATG4B Q9Y4P1 1/20 0.54
▸ NAMPT P43490 9/20 0.49
▸ HTT P42858 2/20 0.48
▸ NPSR1 Q6W5P4 1/20 0.48
▸ MEN1 O00255 3/20 0.47
▸ KMT2A Q03164 3/20 0.47
▸ LMNA P02545 2/20 0.47
▸ HPGD P15428 2/20 0.47
▸ TP53 P04637 1/20 0.47
▸ TDP1 Q9NUW8 1/20 0.47
▸ TMPRSS2 O15393 1/20 0.45
▸ NOD1 Q9Y239 1/20 0.43

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
SCHEMBL3602541 0.91 SMN1; SMN2 (0.59) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3597540 0.88 SMN1; SMN2 (0.60) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3596504 0.83 SMN1; SMN2 (0.57) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3607137 0.83 SMN1; SMN2 (0.54) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3607353 0.82 SMN1; SMN2 (0.59) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
Hydrochloric Acid SCHEMBL3596895 0.82 SMN1; SMN2 (0.59) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL14155550 0.81 NAMPT (0.54) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3664741 0.79 SMN1; SMN2 (0.53) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3613929 0.78 SMN1; SMN2 (0.59) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3615745 0.77 SCD (0.51) SMN1; SMN2MAPTCYP1A2CYP2C9CYP2C19

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-20100041696-A1 Compounds SMITHKLINE BEECHAM CORPORATION 2010-02-18 — — US claimed
US-8487108-B2 Piperidinyl carbamate intermediates for the synthesis of aspartic protease inhibitors VITAE PHARMACEUTICALS, INC. (US) 2013-07-16 — — US disclosed
US-20100048636-A1 Aspartic Protease Inhibitors VITAE PHARMACEUTICALS, INC. 2010-02-25 — — US disclosed
US-20100041696-A1 Compounds SMITHKLINE BEECHAM CORPORATION 2010-02-18 — — US disclosed
US-20100041696-A1 Compounds SMITHKLINE BEECHAM CORPORATION 2010-02-18 — — US disclosed
US-20100041696-A1 Compounds SMITHKLINE BEECHAM CORPORATION 2010-02-18 — — US disclosed
WO-2008074824-A2 ISOQUINOLINECARBOXAMIDES AS INHIBITORS OF STEAROYL-COA DESATURASE (SCD) SMITHKLINE BEECHAM CORPORATION (US) 2008-06-26 — — 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 (2 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-20100048636-A1 Aspartic Protease Inhibitors DNPEP, PEPD, SERPINB1 SMN1; SMN2 1372/4885MAPT 470/4885CYP1A2 3553/4885
US-20100041696-A1 Compounds CYP11B2, SCD, CYP3A5 SMN1; SMN2 618/4885MAPT 3377/4885CYP1A2 36/4885

“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.