SCHEMBL1435876

SCHEMBL1435876

COc1ccc(-c2ccc3ccn(CC(C)NC(=O)OC(C)(C)C)c3c2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 5/20 0.44
MTNR1B P49286 5/20 0.44
HDAC8 Q9BY41 3/20 0.44
HDAC11 Q96DB2 2/20 0.44
HDAC6 Q9UBN7 2/20 0.44
HDAC3 O15379 1/20 0.44
HDAC4 P56524 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC7 Q8WUI4 1/20 0.44
HDAC2 Q92769 1/20 0.44
HDAC10 Q969S8 1/20 0.44
HDAC9 Q9UKV0 1/20 0.44
HDAC5 Q9UQL6 1/20 0.44
NCOR2 Q9Y618 1/20 0.44
CTSL P07711 2/20 0.40
HTR2C P28335 1/20 0.40
MCL1 Q07820 1/20 0.39
KDM4E B2RXH2 3/20 0.39
ALDH1A1 P00352 3/20 0.39
HPGD P15428 3/20 0.39

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
SCHEMBL1435874 1.00 MTNR1A (0.44) MTNR1AMTNR1BHDAC8HDAC11HDAC6
SCHEMBL7679840 0.82 KMO (0.46) HDAC8HDAC11HDAC6HDAC3HDAC4
SCHEMBL7679844 0.82 KMO (0.46) HDAC8HDAC11HDAC6HDAC3HDAC4
SCHEMBL24110581 0.76 HCRTR2 (0.37) HTR2CKDM4EALDH1A1HPGDPOLB
SCHEMBL24110644 0.76 KDM4E (0.40) MTNR1AHDAC8HDAC11HDAC6HDAC3
SCHEMBL30404873 0.76 KDM4E (0.40) MTNR1AHDAC8HDAC11HDAC6HDAC3
SCHEMBL30404403 0.76 HCRTR2 (0.37) HTR2CKDM4EALDH1A1HPGDPOLB
SCHEMBL24110639 0.75 FLT1 (0.42) HTR2C
SCHEMBL1435785 0.75 NPY5R (0.42) HTR2CKDM4EALDH1A1HPGDHSD17B10
SCHEMBL1435781 0.75 NPY5R (0.42) HTR2CKDM4EALDH1A1HPGDHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP disclosed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US disclosed
US-7314884-B2 non-insulin dependent diabetes mellitus, and impaired glucose tolerance; dipeptidyl peptidase IV (DPP-IV) inhibitors eg (2S)-1-{[(1S)-2-(5-cyano-2-methyl-indol-1-yl)-1-methyl-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile HOFFMANN-LA ROCHE INC. (US) 2008-01-01 US disclosed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US disclosed
US-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 US disclosed
US-6861440-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-03-01 US disclosed
US-20030130281-A1 DPP IV inhibitors HOFFMAN-LA ROCHE INC. 2003-07-10 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 (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-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 MTNR1A 1030/4885MTNR1B 619/4885HDAC8 2629/4885
US-20030130281-A1 DPP IV inhibitors DPP4, DPP3, DPP7 MTNR1A 528/4885MTNR1B 388/4885HDAC8 2719/4885
US-20050096348-A1 DPP IV inhibitors DPP4, DPP3, DPP7 MTNR1A 1030/4885MTNR1B 619/4885HDAC8 2629/4885

“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.