Sugi Predict

Sugi Predict / Compounds / SCHEMBL799508

SCHEMBL799508

SCHEMBL799508

CO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]23C(C)[C@H]3OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 5/20 0.61
▸ CYP3A5 P20815 2/20 0.61
▸ CYP3A7 P24462 2/20 0.61
▸ CYP3A43 Q9HB55 2/20 0.61
▸ ABCC4 O15439 1/20 0.61
▸ ABCB11 O95342 1/20 0.61
▸ PTGS1 P23219 1/20 0.61
▸ KCNH2 Q12809 1/20 0.61
▸ SLCO1B3 Q9NPD5 1/20 0.61
▸ SLCO1B1 Q9Y6L6 1/20 0.61
▸ CYP2E1 P05181 2/20 0.35
▸ CYP2A6 P11509 2/20 0.35
▸ CYP2C9 P11712 2/20 0.35
▸ CYP2B6 P20813 2/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ HDAC8 Q9BY41 10/20 0.32
▸ HDAC6 Q9UBN7 10/20 0.32
▸ HDAC1 Q13547 8/20 0.32
▸ GNRHR P30968 1/20 0.31
▸ HDAC3 O15379 5/20 0.31

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
SCHEMBL13655585 1.00 CYP3A4 (0.61) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL799164 0.89 CYP3A4 (0.58) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL15998080 0.88 CYP3A4 (0.76) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL784787 0.88 CYP3A4 (0.76) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL13655659 0.87 CYP3A4 (0.59) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL13649173 0.85 CYP3A4 (0.58) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL9968998 0.84 CYP3A4 (0.73) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL13655584 0.83 CYP3A4 (0.53) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL10270380 0.82 CYP3A4 (0.65) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4
SCHEMBL14300442 0.81 CYP3A4 (0.72) CYP3A4CYP3A5CYP3A7CYP3A43ABCC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8343936-B2 Antibacterial agents OPTIMER PHARMACEUTICALS, INC. (US) 2013-01-01 — — US disclosed
US-20120071429-A1 Novel antibacterial agents TETARD, INC. 2012-03-22 — — US disclosed
US-8012943-B2 Antibacterial agents OPTIMER PHARMACEUTICALS, INC. (US) 2011-09-06 — — US disclosed
US-7601695-B2 11-N-[4-(4-Pyridin-3-yl-imidazol-1-yl)-butyl]-6-O-methyl-5-O-(3-dimethylamino-2-hydroxy-propoxy)-3-oxo-erythronolide A, 11,12-carbamate; functionalized macrolides; antiviral, antiprotozoal, anticancer and antigastrointestinal OPTIMER PHARMACEUTICALS, INC. (US) 2009-10-13 — — US disclosed
US-20090209593-A1 NOVEL ANTIBACTERIAL AGENTS TETARD, INC. 2009-08-20 — — 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 (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-20120071429-A1 Novel antibacterial agents MRPL21, CTSA, MRPL12 CYP3A4 4197/4885CYP3A5 4377/4885CYP3A7 3751/4885
US-20090209593-A1 NOVEL ANTIBACTERIAL AGENTS MRPL21, MRPL12, CTSA CYP3A4 4368/4885CYP3A5 4340/4885CYP3A7 4154/4885

“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.