SCHEMBL3319873

SCHEMBL3319873

Cc1ccccc1C[C@@H](N)CC(=O)NO

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 7/20 0.52
DPP7 Q9UHL4 1/20 0.52
DPP8 Q6V1X1 2/20 0.46
DPP9 Q86TI2 2/20 0.46
FAP Q12884 1/20 0.46
HDAC3 O15379 2/20 0.41
HDAC4 P56524 2/20 0.41
HDAC1 Q13547 2/20 0.41
HDAC7 Q8WUI4 2/20 0.41
HDAC2 Q92769 2/20 0.41
HDAC10 Q969S8 2/20 0.41
HDAC11 Q96DB2 2/20 0.41
HDAC8 Q9BY41 2/20 0.41
HDAC6 Q9UBN7 2/20 0.41
HDAC9 Q9UKV0 2/20 0.41
HDAC5 Q9UQL6 2/20 0.41
HPGD P15428 3/20 0.40
ALDH1A1 P00352 2/20 0.40
KDM4E B2RXH2 1/20 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
SCHEMBL3323726 0.83 CA12 (0.40) DPP4DPP7DPP8DPP9HPGD
SCHEMBL975050 0.82 DPP4 (0.56) DPP4DPP7DPP8DPP9FAP
SCHEMBL975049 0.82 DPP4 (0.56) DPP4DPP7DPP8DPP9FAP
SCHEMBL29478407 0.82 DPP4 (0.56) DPP4DPP7DPP8DPP9FAP
SCHEMBL29478392 0.82 DPP4 (0.56) DPP4DPP7DPP8DPP9FAP
SCHEMBL2029955 0.82 DPP4 (0.56) DPP4DPP7DPP8DPP9FAP
SCHEMBL12978537 0.81 DPP4 (0.46) DPP4DPP8DPP9FAPALDH1A1
SCHEMBL3320048 0.78 DPP4 (0.55) DPP4DPP7DPP8DPP9FAP
SCHEMBL3260759 0.77 MMP2 (0.57) HDAC2HDAC8HDAC6
SCHEMBL3631376 0.77 MMP2 (0.57) HDAC2HDAC8HDAC6

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
US-8865755-B2 Dual-acting antihypertensive agents THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-10-21 US disclosed
US-20130210874-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2013-08-15 US disclosed
US-8338418-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-12-25 US disclosed
US-20120214849-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-08-23 US disclosed
US-8080572-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2011-12-20 US disclosed
US-7863309-B2 imidazole or triazole derivatives such as 4-[4-((R)-1-Benzyl-2-hydroxycarbamoylethylcarbamoyl)-2-butylimidazol-1-ylmethyl]benzoic acid methyl ester, used for treating congestive heart failure or as hypotensive agents THERAVANCE, INC. (US) 2011-01-04 US disclosed
US-20100022599-A1 imidazole or triazole derivatives such as 4-[4-((R)-1-Benzyl-2-hydroxycarbamoylethylcarbamoyl)-2-butylimidazol-1-ylmethyl]benzoic acid methyl ester, used for treating congestive heart failure or as hypotensive agents THERAVANCE BIOPHARMA R&D IP, LLC 2010-01-28 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-20130210874-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 DPP4 163/4885DPP7 54/4885DPP8 150/4885
US-20100022599-A1 imidazole or triazole derivatives such as 4-[4-((R)-1-Benzyl-2-hydroxycarbamoylethylcarbamoyl)-2-butylimidazol-1-ylmethyl]benzoic acid methyl ester, used for treating congestive heart failure or as hypotensive agents AGTR1, REN, AGTR2 DPP4 117/4885DPP7 114/4885DPP8 240/4885
US-20120214849-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 DPP4 163/4885DPP7 54/4885DPP8 150/4885

“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.