SCHEMBL3629654

SCHEMBL3629654

CCCC[N+](CCCC)(CCCC)CCCCC#N

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.59
SLC22A1 O15245 3/20 0.57
SLC22A2 O15244 1/20 0.57
ALDH1A1 P00352 1/20 0.52
TP53 P04637 1/20 0.52
CYP3A4 P08684 1/20 0.52
ALOX15 P16050 1/20 0.52
ALOX12 P18054 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
HIF1A Q16665 1/20 0.52
HSD17B10 Q99714 1/20 0.52
DNM1 Q05193 6/20 0.48
APAF1 O14727 1/20 0.41
HSP90AA1 P07900 1/20 0.41
RAD52 P43351 1/20 0.41

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
Tetrabuthylammonium SCHEMBL28129614 0.93 TSHR (0.56) TSHRSLC22A1SLC22A2ALDH1A1TP53
SCHEMBL2935402 0.93 TSHR (0.62) TSHRSLC22A1SLC22A2ALDH1A1TP53
Hydrogen Sulfide SCHEMBL28156175 0.87
SCHEMBL3402684 0.86 SLC22A1 (0.62) TSHRSLC22A1SLC22A2ALDH1A1TP53
SCHEMBL3395180 0.86 SLC22A1 (0.62) TSHRSLC22A1SLC22A2ALDH1A1TP53
Water SCHEMBL27972168 0.84
SCHEMBL21555 0.84
SCHEMBL27494430 0.84 TSHR (0.81) TSHRSLC22A1SLC22A2ALDH1A1CYP3A4
SCHEMBL11095447 0.82 TSHR (0.77) TSHRALDH1A1HSD17B10DNM1
Hydrochloric Acid SCHEMBL9369710 0.82

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-20100016250-A1 TOLL-LIKE RECEPTOR 9 AGONISTS KYOWA HAKKO KIRIN CO., LTD. (JP) 2010-01-21 US disclosed
EP-2017281-A1 TOLL-LIKE RECEPTOR 9 AGONISTS Kyowa Hakko Kirin Co., Ltd. (JP) 2009-01-21 EP disclosed
US-20050143453-A1 Selective preventing and therapeutic agents for progressive lesion after organic damage ISHIBASHI MICHIO (JP) 2005-06-30 US disclosed
US-6878745-B2 Selective preventives/remedies for progressive lesions after organ damage Ishibashi, Michio (JP) 2005-04-12 US disclosed
US-20030181506-A1 Selective preventives/remedies for progressive lesions after organ damage ISHIBASHI, MICHIO (JP) 2003-09-25 US disclosed
EP-1277747-A1 SELECTIVE PREVENTIVES/REMEDIES FOR PROGRESSIVE LESIONS AFTER ORGAN DAMAGE Ishibashi, Michio (JP) 2003-01-22 EP 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-20100016250-A1 TOLL-LIKE RECEPTOR 9 AGONISTS TLR9, TLR1, TLR7 TSHR 1845/4885SLC22A1 1916/4885SLC22A2 2333/4885
US-20030181506-A1 Selective preventives/remedies for progressive lesions after organ damage CCL11, CD68, CCL2 TSHR 3380/4885SLC22A1 925/4885SLC22A2 1148/4885
US-20050143453-A1 Selective preventing and therapeutic agents for progressive lesion after organic damage CD68, MSR1, CCL2 TSHR 3555/4885SLC22A1 1340/4885SLC22A2 1471/4885

“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.