SCHEMBL3072576

SCHEMBL3072576

NC(=O)CCCN(CCCC1CCCC1)C(=O)Nc1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KLK7 P49862 2/20 0.47
CASR P41180 1/20 0.47
EPHX2 P34913 1/20 0.46
PPARA Q07869 6/20 0.46
PPARG P37231 4/20 0.46
ATM Q13315 1/20 0.44
EPHX1 P07099 1/20 0.44
ALDH1A1 P00352 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42

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
SCHEMBL3064874 0.99 CASR (0.48) KLK7CASREPHX2PPARAPPARG
SCHEMBL3052471 0.94 CASR (0.53) KLK7CASREPHX2PPARAPPARG
SCHEMBL4017006 0.86 HDAC6 (0.52) KLK7CASREPHX2PPARAPPARG
SCHEMBL13091919 0.86 CASR (0.48) KLK7CASREPHX2PPARAPPARG
SCHEMBL3052535 0.86 EPHX1 (0.52) CASRPPARAPPARGEPHX1MEN1
SCHEMBL3062487 0.79 NPC1 (0.51) EPHX2PPARAPPARGALDH1A1MEN1
SCHEMBL3051984 0.78 HDAC1 (0.55) EPHX1ALDH1A1NPSR1MEN1KMT2A
SCHEMBL3069314 0.77 ALDH1A1 (0.54) EPHX1ALDH1A1NPSR1HDAC3HDAC4
SCHEMBL3067422 0.77 ALDH1A1 (0.54) EPHX1ALDH1A1NPSR1HDAC3HDAC4
SCHEMBL3069989 0.77 ALDH1A1 (0.69) CASRALDH1A1NPSR1HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100261796-A1 Use of Novel Compounds for IBD Treatment FERRING B.V. (NL) 2010-10-14 US claimed
US-20100105777-A1 AMIDE OR THIOAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN CARA THERAPEUTICS, INC. (US) 2010-04-29 US claimed
US-7504538-B2 Amide or thioamide derivatives and their use in the treatment of pain CARA THERAPEUTICS, INC. (US) 2009-03-17 US claimed
EP-1874283-A2 USE OF NOVEL COMPOUNDS FOR IBD TREATMENT Ferring BV (NL) 2008-01-09 EP claimed
US-20070197653-A1 Amide or thioamide derivatives and their use in the treatment of pain CARA THERAPEUTICS, INC. (US) 2007-08-23 US claimed
WO-2006116399-A2 USE OF NOVEL COMPOUNDS FOR IBD TREATMENT FERRING B.V. (NL) 2006-11-02 WO claimed
EP-1675822-A2 AMIDE OR THIOAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN Cara Therapeutics, Inc. (US) 2006-07-05 EP claimed
WO-2005037798-A2 AMIDE OR THIOMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN CARA THERAPEUTICS, INC (US) 2005-04-28 WO claimed
US-20100261796-A1 Use of Novel Compounds for IBD Treatment FERRING B.V. (NL) 2010-10-14 US disclosed
US-20100105777-A1 AMIDE OR THIOAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN CARA THERAPEUTICS, INC. (US) 2010-04-29 US disclosed
EP-1874283-A2 USE OF NOVEL COMPOUNDS FOR IBD TREATMENT Ferring BV (NL) 2008-01-09 EP disclosed
WO-2006116399-A2 USE OF NOVEL COMPOUNDS FOR IBD TREATMENT FERRING B.V. (NL) 2006-11-02 WO disclosed
EP-1675822-A2 AMIDE OR THIOAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN Cara Therapeutics, Inc. (US) 2006-07-05 EP disclosed
WO-2005037798-A2 AMIDE OR THIOMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN CARA THERAPEUTICS, INC (US) 2005-04-28 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 (3 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-20100261796-A1 Use of Novel Compounds for IBD Treatment TPMT, FABP2, SLC10A2 KLK7 4260/4885CASR 4403/4885EPHX2 1218/4885
US-20070197653-A1 Amide or thioamide derivatives and their use in the treatment of pain TRPA1, TRPV1, TST KLK7 4092/4885CASR 3991/4885EPHX2 1131/4885
US-20100105777-A1 AMIDE OR THIOAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PAIN TRPA1, TRPV1, TST KLK7 4092/4885CASR 3991/4885EPHX2 1131/4885

“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.