SCHEMBL21852691

SCHEMBL21852691

O[C@@H]1C[C@@H]2CN(Cc3ccccc3)CCN2C1

nearest known ligand 0.55

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.55
▸ SIGMAR1 Q99720 2/20 0.50
▸ FUCA1 P04066 2/20 0.49
▸ SLC18A3 Q16572 1/20 0.48
▸ OPRM1 P35372 1/20 0.47
▸ OPRD1 P41143 1/20 0.47
▸ OPRK1 P41145 1/20 0.47
▸ GRIN1 Q05586 1/20 0.47
▸ GRIN2B Q13224 1/20 0.47
▸ TACR1 P25103 2/20 0.46
▸ CYP1A2 P05177 1/20 0.44
▸ CYP3A4 P08684 1/20 0.44
▸ CYP2D6 P10635 1/20 0.44
▸ CYP2C19 P33261 1/20 0.44
▸ MC4R P32245 1/20 0.44

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
SCHEMBL21595411 1.00 ALDH1A1 (0.55) ALDH1A1SIGMAR1FUCA1SLC18A3OPRM1
SCHEMBL14814874 1.00 ALDH1A1 (0.55) ALDH1A1SIGMAR1FUCA1SLC18A3OPRM1
SCHEMBL7823437 1.00 ALDH1A1 (0.55) ALDH1A1SIGMAR1FUCA1SLC18A3OPRM1
SCHEMBL7820325 0.82 CYP2D6 (0.49) ALDH1A1SIGMAR1FUCA1SLC18A3OPRM1
SCHEMBL5638831 0.80 ALDH1A1 (0.74) ALDH1A1SIGMAR1FUCA1GRIN1GRIN2B
SCHEMBL21852637 0.78 OPRM1 (0.47) ALDH1A1SIGMAR1OPRM1OPRD1OPRK1
SCHEMBL28352335 0.78 SIGMAR1 (0.49) ALDH1A1SIGMAR1SLC18A3CYP1A2CYP3A4
SCHEMBL16996639 0.77 TACR1 (0.51) ALDH1A1SIGMAR1FUCA1GRIN1GRIN2B
SCHEMBL12719208 0.77 FUCA1 (0.67) ALDH1A1SIGMAR1FUCA1GRIN1GRIN2B
SCHEMBL5785691 0.77 FUCA1 (0.67) ALDH1A1SIGMAR1FUCA1GRIN1GRIN2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11034698-B2 Pyrazolo[ 1,5a]pyrimidine derivatives as IRAK4 modulators GENENTECH, INC. (US) 2021-06-15 — — US disclosed
US-11034698-B2 Pyrazolo[ 1,5a]pyrimidine derivatives as IRAK4 modulators GENENTECH, INC. (US) 2021-06-15 — — US disclosed
CN-111094292-A Pyrazolo [1,5a ] pyrimidine derivatives as IRAK4 modulators 豪夫迈·罗氏有限公司 2020-05-01 — — CN disclosed
US-20200123166-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS GENENTECH, INC. (US) 2020-04-23 — — US disclosed
US-20200123166-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS GENENTECH, INC. (US) 2020-04-23 — — 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-11034698-B2 Pyrazolo[ 1,5a]pyrimidine derivatives as IRAK4 modulators IRAK4, IRAK1, IRAK2 ALDH1A1 1232/4885SIGMAR1 2713/4885FUCA1 4295/4885
US-20200123166-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 1232/4885SIGMAR1 2713/4885FUCA1 4295/4885

“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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