Sugi Predict

Sugi Predict / Compounds / SCHEMBL17232032

SCHEMBL17232032

SCHEMBL17232032

CC(NC(=O)[C@H](CS)NC(=O)C(CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C(=O)[C@H](CS)NN

nearest known ligand 0.63

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 15/20 0.63
▸ CTSL P07711 3/20 0.56
▸ CTSS P25774 3/20 0.56
▸ CTSK P43235 3/20 0.56
▸ CTSH P09668 1/20 0.56
▸ CXCL8 P10145 1/20 0.52
▸ EPHA2 P29317 1/20 0.51

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
SCHEMBL8991592 0.95 CXCR4 (0.64) CXCR4CTSLCTSSCTSKCTSH
SCHEMBL29533141 0.90 CXCR4 (0.64) CXCR4CTSLCTSSCTSKCTSH
SCHEMBL31452901 0.84 CXCR4 (0.67) CXCR4CXCL8EPHA2
SCHEMBL31683258 0.83 CXCR4 (0.71) CXCR4CXCL8
SCHEMBL31011012 0.82 CXCR4 (0.68) CXCR4CXCL8
SCHEMBL30285072 0.82 CXCR4 (0.60) CXCR4CTSLCTSSCTSKCTSH
SCHEMBL29366767 0.81 CXCR4 (0.59) CXCR4CXCL8
SCHEMBL31482415 0.81 CXCR4 (0.56) CXCR4CXCL8EPHA2
SCHEMBL29842340 0.81 CXCR4 (0.64) CXCR4CTSLCTSSCTSKCTSH
SCHEMBL31154425 0.81 CXCR4 (0.65) CXCR4CTSLCTSSCTSKCTSH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150315243-A1 METHODS FOR THE SYNTHESIS OF DICARBA BRIDGES IN ORGANIC COMPOUNDS SYNGENE LTD (AU) 2015-11-05 — — 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 (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-20150315243-A1 METHODS FOR THE SYNTHESIS OF DICARBA BRIDGES IN ORGANIC COMPOUNDS DCLRE1A, RNF168, MTCL3 CXCR4 2999/4885CTSL 3511/4885CTSS 3433/4885

“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.

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