SCHEMBL16814441

SCHEMBL16814441

O=[N+]([O-])c1ccc(Oc2ccc(F)c(F)c2)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HSPB1 P04792 4/20 0.68
▸ ALDH1A1 P00352 3/20 0.57
▸ SOS1 Q07889 1/20 0.56
▸ MEN1 O00255 3/20 0.53
▸ KMT2A Q03164 3/20 0.53
▸ KDM4E B2RXH2 1/20 0.53
▸ MAPT P10636 2/20 0.50
▸ MAPK1 P28482 2/20 0.50
▸ NPC1 O15118 1/20 0.50
▸ RAB9A P51151 1/20 0.50
▸ NPSR1 Q6W5P4 1/20 0.50
▸ MYOC Q99972 1/20 0.50
▸ HIF1A Q16665 1/20 0.50
▸ HTT P42858 1/20 0.49
▸ SRD5A2 P31213 1/20 0.49
▸ FFAR1 O14842 1/20 0.45
▸ LMNA P02545 2/20 0.44
▸ SMN1; SMN2 Q16637 2/20 0.44
▸ POLB P06746 1/20 0.44
▸ CA1 P00915 2/20 0.43

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
SCHEMBL4233404 0.86 HSPB1 (0.64) HSPB1ALDH1A1SOS1MEN1KMT2A
SCHEMBL1982719 0.85 HSPB1 (0.62) HSPB1ALDH1A1SOS1MEN1KMT2A
SCHEMBL31287925 0.85 HSPB1 (0.62) HSPB1ALDH1A1SOS1MEN1KMT2A
SCHEMBL21835328 0.85 HSPB1 (0.62) HSPB1ALDH1A1SOS1MEN1KMT2A
SCHEMBL31522076 0.83 MAPT (0.59) HSPB1ALDH1A1MEN1KMT2AKDM4E
4,4'-Oxybis(Nitrobenzene) SCHEMBL134332 0.82 HSPB1 (0.79) HSPB1ALDH1A1MEN1KMT2AKDM4E
SCHEMBL9183872 0.82 HSPB1 (0.79) HSPB1ALDH1A1MEN1KMT2AKDM4E
SCHEMBL2011179 0.82 HSPB1 (0.79) HSPB1ALDH1A1MEN1KMT2AKDM4E
SCHEMBL11689190 0.82 HSPB1 (0.79) HSPB1ALDH1A1MEN1KMT2AKDM4E
SCHEMBL25356037 0.82 HSPB1 (0.58) HSPB1ALDH1A1MEN1KMT2AKDM4E

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-3080098-B1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN LA ROCHE (CH) 2017-12-06 — — EP disclosed
US-9802920-B2 Inhibitors of bruton's tyrosine kinase HOFFMAN-LA ROCHE INC. (US) 2017-10-31 — — US disclosed
US-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE CHUGAI PHARMACEUTICAL CO. (JP) 2016-10-20 — — US disclosed
WO-2015086636-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE F. HOFFMANN-LA ROCHE AG (CH) 2015-06-18 — — 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 (1 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-20160304497-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, SYK, LYN HSPB1 967/4885ALDH1A1 3931/4885SOS1 1750/4885

“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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