SCHEMBL20594535

SCHEMBL20594535

CC1(C)Cc2cc([N+](=O)[O-])c(F)cc2S1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ESPL1 Q14674 1/20 0.44
▸ ALDH1A1 P00352 6/20 0.44
▸ HIF1A Q16665 2/20 0.44
▸ PGR P06401 2/20 0.41
▸ MAPT P10636 7/20 0.38
▸ TDP1 Q9NUW8 2/20 0.38
▸ RAB9A P51151 2/20 0.38
▸ NPC1 O15118 1/20 0.38
▸ ATM Q13315 1/20 0.38
▸ LMNA P02545 2/20 0.36
▸ HTT P42858 1/20 0.36
▸ VCAM1 P19320 1/20 0.35
▸ MEN1 O00255 3/20 0.33
▸ KMT2A Q03164 3/20 0.33
▸ CYP1A2 P05177 2/20 0.33
▸ CYP2C9 P11712 2/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ GPR35 Q9HC97 2/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33

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
SCHEMBL20594574 0.76 MAPT (0.48) ALDH1A1MAPTTDP1LMNAHTT
SCHEMBL2597079 0.70 ATM (0.41) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL19030479 0.70 ESPL1 (0.44) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL19030880 0.68 PGR (0.43) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL26088767 0.68 PGR (0.45) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL4670199 0.68 TDP1 (0.62) ESPL1ALDH1A1HIF1AMAPTTDP1
SCHEMBL19030369 0.67 ESPL1 (0.41) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL30951206 0.66 ATM (0.47) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL29284876 0.66 ATM (0.47) ESPL1ALDH1A1HIF1APGRMAPT
SCHEMBL19030446 0.66 AKR1B1 (0.42) ESPL1ALDH1A1HIF1APGRMAPT

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-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
EP-3642204-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS H. Hoffnabb-La Roche Ag (CH) 2020-04-29 — — EP 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
WO-2018234345-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2018-12-27 — — WO 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 ESPL1 4465/4885ALDH1A1 1232/4885HIF1A 1777/4885
US-20200123166-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ESPL1 4465/4885ALDH1A1 1232/4885HIF1A 1777/4885

“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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