SCHEMBL3323231

SCHEMBL3323231

CCCc1nc(C(=O)O)[nH]c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
TP53 P04637 1/20 0.35
AGTR1 P30556 7/20 0.34
AGTR2 P50052 7/20 0.34
BRS3 P32247 4/20 0.33
NFKB1 P19838 1/20 0.31
NFKB2 Q00653 1/20 0.31
RELA Q04206 1/20 0.31

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
SCHEMBL3264622 0.87 AGTR1 (0.40) AGTR1AGTR2
SCHEMBL2390811 0.85 CTSA (0.37) BRS3
SCHEMBL2391983 0.84 MME (0.31) AGTR1
SCHEMBL976208 0.81 NPC1 (0.34) NPC1RAB9ASMN1; SMN2TP53AGTR1
SCHEMBL1964290 0.80 AGTR1 (0.35) AGTR1AGTR2
SCHEMBL977504 0.80 NPC1 (0.34) NPC1RAB9ASMN1; SMN2TP53AGTR1
SCHEMBL3261878 0.77 OPRM1 (0.36) AGTR1AGTR2
SCHEMBL1968716 0.75 MME (0.38)
SCHEMBL1970764 0.74 PYGL (0.35)
SCHEMBL976897 0.74 ALDH1A1 (0.34) NPC1RAB9ASMN1; SMN2AGTR1AGTR2

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 NPC1 1762/4885RAB9A 2251/4885SMN1; SMN2 4276/4885
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 NPC1 1891/4885RAB9A 3683/4885SMN1; SMN2 3885/4885
US-20120214849-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 NPC1 1762/4885RAB9A 2251/4885SMN1; SMN2 4276/4885

“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.