SCHEMBL21736663

SCHEMBL21736663

Cc1nc(N2C[C@@H]3[C@H](C)[C@@H]3C2)ncc1CO

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NR1H2 P55055 1/20 0.44
KLKB1 P03952 7/20 0.43
KDM4E B2RXH2 2/20 0.35
ALDH1A1 P00352 2/20 0.35
HPGD P15428 2/20 0.35
HSD17B10 Q99714 1/20 0.35
POLB P06746 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
LMNA P02545 2/20 0.33
PDXK O00764 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
AOX1 Q06278 1/20 0.32
SORD Q00796 1/20 0.32
TRIM24 O15164 1/20 0.31
TRIM33 Q9UPN9 1/20 0.31
RBP4 P02753 1/20 0.31
HCRTR1 O43613 1/20 0.31
HCRTR2 O43614 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
SCHEMBL20541008 0.84 NR1H2 (0.45) NR1H2KLKB1KDM4EALDH1A1HPGD
SCHEMBL22166223 0.82 KLKB1 (0.54) NR1H2KLKB1KDM4ESORD
SCHEMBL21736645 0.80 NR1H2 (0.45) NR1H2KLKB1KDM4EALDH1A1HPGD
SCHEMBL21712938 0.80 NR1H2 (0.45) NR1H2KLKB1KDM4EALDH1A1HPGD
SCHEMBL30708890 0.78 NR1H2 (0.53) NR1H2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL26969841 0.78 NR1H2 (0.53) NR1H2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL21736651 0.78 KLKB1 (0.41) KLKB1KDM4EALDH1A1MEN1KMT2A
SCHEMBL22134233 0.78 KLKB1 (0.41) KLKB1KDM4EALDH1A1MEN1KMT2A
SCHEMBL21747132 0.78 KLKB1 (0.41) KLKB1KDM4EALDH1A1MEN1KMT2A
SCHEMBL21713012 0.75 NR1H2 (0.50) NR1H2KLKB1KDM4EALDH1A1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10695334-B2 Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2020-06-30 US disclosed
US-20200054617-A1 Heteroaromatic Carboxamide Derivatives as Plasma Kallikrein Inhibitors BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2020-02-20 US disclosed
WO-2020035540-A1 HETEROAROMATIC CARBOXAMIDE DERIVATIVES AS PLASMA KALLIKREIN INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2020-02-20 WO 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 (2 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 1/4885KDM4E 337/4885
US-10695334-B2 Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors KLKB1, KLK1, KLK5 NR1H2 1022/4885KLKB1 1/4885KDM4E 337/4885

“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.