SCHEMBL21049827

SCHEMBL21049827

CCC(CC)(N=[N+]=[N-])c1ccc(OCCN2CCOCC2)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.53
▸ MAPK1 P28482 2/20 0.52
▸ CYP1A2 P05177 1/20 0.52
▸ CHRM2 P08172 1/20 0.52
▸ CHRM1 P11229 1/20 0.52
▸ HTR2A P28223 1/20 0.52
▸ SCN1A P35498 1/20 0.52
▸ HTR2B P41595 1/20 0.52
▸ KCNH2 Q12809 1/20 0.52
▸ SCN2A Q99250 1/20 0.52
▸ SIGMAR1 Q99720 1/20 0.52
▸ SCN3A Q9NY46 1/20 0.52
▸ HRH3 Q9Y5N1 1/20 0.52
▸ USP2 O75604 2/20 0.51
▸ LMNA P02545 2/20 0.51
▸ SMN1; SMN2 Q16637 2/20 0.51
▸ GAA P10253 1/20 0.51
▸ TSHR P16473 2/20 0.50
▸ NPC1 O15118 2/20 0.49
▸ RAB9A P51151 1/20 0.49

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
SCHEMBL21049829 0.93 TSHR (0.57) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL21049804 0.91 ALDH1A1 (0.56) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL21049821 0.82 ALDH1A1 (0.44) ALDH1A1CYP1A2HRH3USP2KDM4E
SCHEMBL21049808 0.79 LTA4H (0.46) ALDH1A1HRH3USP2LMNASMN1; SMN2
SCHEMBL13952296 0.79 HRH3 (0.67) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL13930969 0.79 ALDH1A1 (0.62) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL19126668 0.77 NPC1 (0.58) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL4404318 0.77 KDM4E (0.75) ALDH1A1MAPK1CYP1A2CHRM2CHRM1
SCHEMBL21049817 0.76 HRH3 (0.33) HRH3SMN1; SMN2
SCHEMBL29508217 0.75 ALDH1A1 (0.88) ALDH1A1MAPK1CYP1A2CHRM2CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3707125-A1 CAFFEIC ACID DERIVATIVES FOR TREATING HYPERPROLIFERATIVE DISEASES Board Of Regents, The University Of Texas System (US) 2020-09-16 — — EP disclosed
CN-111417625-A Caffeic acid derivatives for the treatment of hyperproliferative diseases 德克萨斯大学系统董事会 2020-07-14 — — CN disclosed
US-10703721-B2 Caffeic acid derivatives and uses thereof BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2020-07-07 — — US disclosed
US-20190177276-A1 CAFFEIC ACID DERIVATIVES AND USES THEREOF BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM 2019-06-13 — — 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 (2 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-10703721-B2 Caffeic acid derivatives and uses thereof GLS, GLS2, NCOA2 ALDH1A1 204/4885MAPK1 1849/4885CYP1A2 1001/4885
US-20190177276-A1 CAFFEIC ACID DERIVATIVES AND USES THEREOF GLS, GLS2, NCOA2 ALDH1A1 204/4885MAPK1 1849/4885CYP1A2 1001/4885

“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.

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