SCHEMBL12890787

SCHEMBL12890787

COC(=O)[C@H](CSC)NC(=O)OC(C)C

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.37
CYP2C9 P11712 2/20 0.37
GAA P10253 1/20 0.36
ALDH1A1 P00352 1/20 0.35
HTT P42858 3/20 0.35
NFKB1 P19838 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
ITGB1 P05556 1/20 0.35
ITGA4 P13612 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
USP2 O75604 1/20 0.35
CYP2C19 P33261 2/20 0.34
CYP3A4 P08684 1/20 0.34
TSHR P16473 1/20 0.34
CYP1A2 P05177 1/20 0.33

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
SCHEMBL12891399 0.85 L3MBTL1 (0.35) CYP2C9GAAALDH1A1HTTNFKB1
SCHEMBL12890786 0.84 TSHR (0.37) ALOX15CYP2C9HTTCYP2C19TSHR
SCHEMBL3256171 0.80 ALOX15 (0.38) ALOX15CYP2C9ALDH1A1HTTCYP2C19
Hydrochloric Acid SCHEMBL3256168 0.79 ALOX15 (0.37) ALOX15CYP2C9ALDH1A1HTTCYP2C19
SCHEMBL14511340 0.77 CYP1A2 (0.55) CYP2C9GAAALDH1A1HTTNFKB1
SCHEMBL2130200 0.77 CYP1A2 (0.55) CYP2C9GAAALDH1A1HTTNFKB1
SCHEMBL18130944 0.77 CYP1A2 (0.55) CYP2C9GAAALDH1A1HTTNFKB1
SCHEMBL9688310 0.77 GAA (0.42) ALOX15CYP2C9GAAALDH1A1HTT
SCHEMBL8739588 0.77 GAA (0.42) ALOX15CYP2C9GAAALDH1A1HTT
SCHEMBL13799008 0.76 CAD (0.43) CYP2C9GAAALDH1A1HTTITGB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7879795-B2 can be coadministered with antimicrobial agents for treatment of infections caused by drug resistant bacteria; 2-Amino-N-{4-Amino-1-[-3-phenyl-1-(R)-(quinolin-3-ylcarbomoyl)-propylcarbamoyl]-butyl}succinamic acid; 2,5-Diamino-pentanoic acid [3-phenyl-1-(R)-(4-phenyl-thiazol-2-ylcarbamoyl)-propyl]-amide MPEX PHARMACEUTICALS, INC. (US) 2011-02-01 US disclosed
US-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS REMPEX PHARMACEUTICALS, INC. 2008-03-27 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 (1 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-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS ABCB1, ABCB11, SLC47A2 ALOX15 2537/4885CYP2C9 2066/4885GAA 548/4885

“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.