SCHEMBL558019

SCHEMBL558019

CN[C@@H](C(=O)O)c1ccc(F)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.46
HDAC4 P56524 1/20 0.46
HDAC1 Q13547 1/20 0.46
HDAC7 Q8WUI4 1/20 0.46
HDAC2 Q92769 1/20 0.46
HDAC10 Q969S8 1/20 0.46
HDAC11 Q96DB2 1/20 0.46
HDAC8 Q9BY41 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
HDAC9 Q9UKV0 1/20 0.46
HDAC5 Q9UQL6 1/20 0.46
ROCK2 O75116 1/20 0.45
CACNA1B Q00975 2/20 0.44
MME P08473 1/20 0.42
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
HTT P42858 1/20 0.41
NPC1 O15118 1/20 0.41
CNR2 P34972 1/20 0.40
MEN1 O00255 1/20 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
SCHEMBL558020 1.00 HDAC3 (0.46) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL13710928 0.82 HDAC3 (0.44) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL15787345 0.82 LMNA (0.44) ROCK2ALDH1A1CNR2FOLH1LMNA
SCHEMBL15787299 0.82 LMNA (0.44) ROCK2ALDH1A1CNR2FOLH1LMNA
SCHEMBL13181790 0.82 HDAC3 (0.47) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL5427932 0.82 FOLH1 (0.55) KDM4EALDH1A1MEN1KMT2AFOLH1
SCHEMBL31173416 0.82 FOLH1 (0.55) KDM4EALDH1A1MEN1KMT2AFOLH1
SCHEMBL6714743 0.82 FOLH1 (0.55) KDM4EALDH1A1MEN1KMT2AFOLH1
SCHEMBL5225847 0.81 CYP2D6 (0.50) KDM4EALDH1A1MEN1KMT2ALMNA
SCHEMBL1712339 0.81 CYP2D6 (0.50) KDM4EALDH1A1MEN1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8754073-B2 Substituted piperazino-dihydrothienopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 US disclosed
US-20130225609-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4-INHIBITORS AND EP4-RECEPTOR-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-08-29 US disclosed
US-8114878-B2 6,7-dihydrothieno[3,2-d]pyrimidine for the treatment of inflammatory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-14 US disclosed
US-20120035143-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-09 US disclosed
US-20110021501-A1 SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-01-27 US disclosed
US-20080096882-A1 PDE4 (Phosphodiesterase) inhibitors; respiratory diseases, gastrointestinal diseases, inflammation the joints, skin or eyes, cancers, or diseases of the peripheral or central nervous system BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-04-24 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 (4 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-20080096882-A1 PDE4 (Phosphodiesterase) inhibitors; respiratory diseases, gastrointestinal diseases, inflammation the joints, skin or eyes, cancers, or diseases of the peripheral or central nervous system PDE4A, PDE4B, PDE12 HDAC3 943/4885HDAC4 128/4885HDAC1 846/4885
US-20130225609-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4-INHIBITORS AND EP4-RECEPTOR-ANTAGONISTS PTGER4, PTGER1, PDE4A HDAC3 1471/4885HDAC4 325/4885HDAC1 1483/4885
US-20120035143-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS PDE4A, PDE12, PDE3B HDAC3 1989/4885HDAC4 252/4885HDAC1 1478/4885
US-20110021501-A1 SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES DPYD, P2RX1, P2RX5 HDAC3 2117/4885HDAC4 1836/4885HDAC1 1444/4885

“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.