SCHEMBL2113915

SCHEMBL2113915

Nc1ccc2c(c1)[C@H](NC(=O)O)[C@@H](O)C2

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CHRM1 P11229 6/20 0.35
CHRM2 P08172 4/20 0.35
CHRM4 P08173 4/20 0.35
NAMPT P43490 1/20 0.35
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
KMT2A Q03164 1/20 0.35
P2RX7 Q99572 1/20 0.35
PSEN1 P49768 1/20 0.35
PSEN2 P49810 1/20 0.35
APH1B Q8WW43 1/20 0.35
NCSTN Q92542 1/20 0.35
APH1A Q96BI3 1/20 0.35
PSENEN Q9NZ42 1/20 0.35
MMP9 P14780 3/20 0.34
MMP1 P03956 2/20 0.34
MMP2 P08253 2/20 0.34
MMP8 P22894 2/20 0.34
BACE1 P56817 2/20 0.34

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
SCHEMBL2114300 0.82 CHRM1 (0.35) CHRM1CHRM2CHRM4NAMPTMEN1
SCHEMBL2113831 0.81 NR1H2 (0.41) CHRM1CHRM2CHRM4MEN1ALDH1A1
SCHEMBL4651408 0.81 NR1H2 (0.41) CHRM1CHRM2CHRM4MEN1ALDH1A1
SCHEMBL4651411 0.81 NR1H2 (0.41) CHRM1CHRM2CHRM4MEN1ALDH1A1
SCHEMBL5121326 0.81 NR1H2 (0.41) CHRM1CHRM2CHRM4MEN1ALDH1A1
SCHEMBL4868985 0.81 CHRM1 (0.53) CHRM1CHRM2CHRM4NAMPTMEN1
SCHEMBL4868987 0.81 CHRM1 (0.53) CHRM1CHRM2CHRM4NAMPTMEN1
SCHEMBL4870913 0.81 CHRM1 (0.53) CHRM1CHRM2CHRM4NAMPTMEN1
SCHEMBL5115602 0.80 CHRM1 (0.56) CHRM1CHRM2CHRM4NAMPT
SCHEMBL4868636 0.80 CHRM1 (0.56) CHRM1CHRM2CHRM4NAMPT

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-8227468-B2 Cathepsin S inhibitor compounds ELI LILLY AND COMPANY (US) 2012-07-24 US disclosed
US-20120095020-A1 Cathepsin S Inhibitor Compounds ELI LILLY AND COMPANY (US) 2012-04-19 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-20120095020-A1 Cathepsin S Inhibitor Compounds CTSS, CTSZ, CTSV CHRM1 4241/4885CHRM2 4275/4885CHRM4 4744/4885

“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.