SCHEMBL19375731

SCHEMBL19375731

N=C(N)NCCCC1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)CC(c2cccc3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CC(c2cccc3ccccc23)NC1=O

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ERBB2 P04626 1/20 0.61
▸ CD2 P06729 1/20 0.47
▸ CD58 P19256 1/20 0.47
▸ PIN1 Q13526 14/20 0.47
▸ ITGB3 P05106 1/20 0.46
▸ ITGB1 P05556 1/20 0.46
▸ ITGAV P06756 1/20 0.46
▸ ITGA5 P08648 1/20 0.46
▸ ITGB5 P18084 1/20 0.46
▸ TCF4 P15884 1/20 0.43
▸ CTNNB1 P35222 1/20 0.43
▸ KRAS P01116 1/20 0.42
▸ KEAP1 Q14145 1/20 0.42
▸ NFE2L2 Q16236 1/20 0.42

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
SCHEMBL19367903 0.97 ERBB2 (0.60) ERBB2CD2CD58PIN1ITGB3
SCHEMBL19375812 0.92 CD2 (0.54) ERBB2CD2CD58ITGB3ITGB1
SCHEMBL19367902 0.89 CD2 (0.53) ERBB2CD2CD58ITGB3ITGB1
SCHEMBL19367901 0.87 ERBB2 (0.70) ERBB2PIN1ITGB3ITGB1ITGAV
SCHEMBL29666771 0.77 ERBB2 (0.57) ERBB2ITGB3ITGB1ITGAVITGA5
SCHEMBL30037692 0.76 ITGAV (0.60) ERBB2PIN1ITGB3ITGB1ITGAV
SCHEMBL29666785 0.76 HDAC4 (0.60) ERBB2PIN1ITGB3ITGB1ITGAV
SCHEMBL29666836 0.75 HDAC4 (0.57) ERBB2ITGB3ITGB1ITGAVITGA5
SCHEMBL29666726 0.75 ITGAV (0.56) ERBB2PIN1ITGB3ITGB1ITGAV
SCHEMBL29666877 0.74 HDAC4 (0.56) ERBB2PIN1ITGB3ITGB1ITGAV

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-9963486-B2 Peptidomimetics for treating HER2-overexpressed cancer Board of Supervisors for the University of Louisiana System (US) 2018-05-08 — — US disclosed
US-20170267725-A1 Peptidomimetics for Treating HER2-Overexpressed Cancer Board of Supervisors for the University of Louisiana System (US) 2017-09-21 — — 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-20170267725-A1 Peptidomimetics for Treating HER2-Overexpressed Cancer ERBB2, EGFR, ERBB3 ERBB2 1/4885CD2 3672/4885CD58 3079/4885

“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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