SCHEMBL2845640

SCHEMBL2845640

O=C(CCc1ccccn1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCC[C@H]1C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ANPEP P15144 1/20 0.45
HDAC1 Q13547 1/20 0.45
HDAC2 Q92769 1/20 0.45
KLK7 P49862 1/20 0.44
KLK5 Q9Y337 1/20 0.44
CASP3 P42574 3/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
FOLH1 Q04609 2/20 0.42
ALDH1A1 P00352 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
PTGER4 P35408 1/20 0.41
SIRT5 Q9NXA8 2/20 0.40

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
SCHEMBL2848265 0.80 KLK5 (0.64) KLK7KLK5CASP3
SCHEMBL2841932 0.80 KLK7 (0.45) HDAC1HDAC2KLK7KLK5CASP3
SCHEMBL2849324 0.79 PTGER4 (0.47) KLK7KLK5CASP3PTGER4SIRT5
Hydrochloric Acid SCHEMBL2845461 0.79 KLK7 (0.44) HDAC1HDAC2KLK7KLK5CASP3
SCHEMBL2840270 0.78 CTSB (0.42) ANPEPHDAC1HDAC2KLK7KLK5
SCHEMBL2843551 0.78 PTGER4 (0.46) KLK7KLK5CASP3PTGER4
SCHEMBL2842792 0.78 HDAC1 (0.49) HDAC1KLK7KLK5CASP3PTGER4
Hydrochloric Acid SCHEMBL2846241 0.77 HDAC1 (0.43) ANPEPHDAC1HDAC2KLK7KLK5
SCHEMBL2841689 0.77 KLK7 (0.43) KLK7KLK5CASP3ALDH1A1CYP1A2
SCHEMBL2842784 0.77 SIRT5 (0.47) HDAC1HDAC2KLK7KLK5CASP3

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-20100216803-A1 ORNITHINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2010-08-26 US disclosed
EP-2141147-A1 ORNITHINE DERIVATIVE Astellas Pharma Inc. (JP) 2010-01-06 EP 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-20100216803-A1 ORNITHINE DERIVATIVE PTGER4, OXER1, ODC1 ANPEP 878/4885HDAC1 3656/4885HDAC2 1494/4885

“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.