SCHEMBL321824

SCHEMBL321824

CC[C@@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KCNK3 O14649 1/20 0.48
ANPEP P15144 1/20 0.46
ENPEP Q07075 1/20 0.46
CTSK P43235 4/20 0.45
CTSS P25774 1/20 0.45
ALDH1A1 P00352 1/20 0.44
GABRB1 P18505 1/20 0.43
GABRB2 P47870 1/20 0.43
FAAH O00519 1/20 0.42
KMT2A Q03164 1/20 0.42
NPC1 O15118 1/20 0.41
POLB P06746 1/20 0.41
CYP2C9 P11712 1/20 0.41
RAB9A P51151 1/20 0.41
PPARG P37231 3/20 0.41
PPARA Q07869 3/20 0.41
PPARD Q03181 2/20 0.41
MAPT P10636 1/20 0.41

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
SCHEMBL10070329 0.89 CASR (0.44) KCNK3CTSKCTSSGABRB1GABRB2
SCHEMBL22691477 0.88 CTSK (0.44) ANPEPENPEPCTSKCTSSGABRB1
SCHEMBL22691479 0.88 CTSK (0.44) ANPEPENPEPCTSKCTSSGABRB1
SCHEMBL5212724 0.85 CTSK (0.56) CTSKCTSSALDH1A1FAAHMAPT
SCHEMBL9608914 0.85 CTSK (0.56) CTSKCTSSALDH1A1FAAHMAPT
SCHEMBL12203909 0.85 CTSK (0.56) CTSKCTSSALDH1A1FAAHMAPT
SCHEMBL6680680 0.83 CTSK (0.43) CTSKCTSSALDH1A1GABRB1GABRB2
SCHEMBL505937 0.83 CTSK (0.48) ANPEPENPEPCTSKCTSSALDH1A1
SCHEMBL320557 0.83 CTSK (0.48) ANPEPENPEPCTSKCTSSALDH1A1
SCHEMBL16763340 0.82 GABRB1 (0.47) CTSKCTSSALDH1A1GABRB1GABRB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2590942-B1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2016-05-04 EP disclosed
EP-2590942-B1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2016-05-04 EP disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
EP-2590942-A1 RHO KINASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2013-05-15 EP disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
WO-2012006202-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-01-12 WO disclosed
WO-2012006202-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-01-12 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 (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-20120178752-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, RHOA KCNK3 2918/4885ANPEP 4423/4885ENPEP 3934/4885

“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.