SCHEMBL21736645

SCHEMBL21736645

Cc1nc(N2CC3[C@H](C2)C3(F)F)ncc1CO

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NR1H2 P55055 4/20 0.45
KLKB1 P03952 7/20 0.41
POLB P06746 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
HSD17B10 Q99714 1/20 0.33
RBP4 P02753 1/20 0.32
HCRTR1 O43613 3/20 0.32
HCRTR2 O43614 3/20 0.32
NR1H3 Q13133 3/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
LMNA P02545 1/20 0.31

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
SCHEMBL21712938 1.00 NR1H2 (0.45) NR1H2KLKB1POLBSMN1; SMN2KDM4E
SCHEMBL20541008 0.81 NR1H2 (0.45) NR1H2KLKB1POLBSMN1; SMN2KDM4E
SCHEMBL21736663 0.80 NR1H2 (0.44) NR1H2KLKB1POLBSMN1; SMN2KDM4E
SCHEMBL21747131 0.80 KLKB1 (0.36) NR1H2KLKB1
SCHEMBL30140673 0.80 KLKB1 (0.36) NR1H2KLKB1
SCHEMBL23843065 0.79 KLKB1 (0.44) NR1H2KLKB1
SCHEMBL30087433 0.79 KLKB1 (0.44) NR1H2KLKB1
SCHEMBL21712977 0.79 KLKB1 (0.44) NR1H2KLKB1
SCHEMBL21712913 0.76 KLKB1 (0.47) KLKB1
SCHEMBL21736662 0.76 KLKB1 (0.47) KLKB1RBP4HCRTR1HCRTR2

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-20200054617-A1 Heteroaromatic Carboxamide Derivatives as Plasma Kallikrein Inhibitors BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2020-02-20 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-20200054617-A1 Heteroaromatic Carboxamide Derivatives as Plasma Kallikrein Inhibitors KLKB1, KLK1, KLK5 NR1H2 1022/4885KLKB1 1/4885POLB 3970/4885

“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.