SCHEMBL3117339

SCHEMBL3117339

O=c1[nH]cnc2c1nc(Br)n2CCc1ccccc1

nearest known ligand 0.62

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 6/20 0.62
ADORA1 P30542 6/20 0.62
ADORA2B P29275 7/20 0.51
ADORA3 P0DMS8 3/20 0.51
LMNA P02545 1/20 0.48
TSHR P16473 1/20 0.48
TMIGD3 P0DMS9 4/20 0.46
RECQL P46063 1/20 0.45
MDM2 Q00987 1/20 0.45
HPRT1 P00492 2/20 0.44
PNP P00491 2/20 0.43
MAPT P10636 1/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
IP6K1 Q92551 1/20 0.41
IP6K3 Q96PC2 1/20 0.41
IP6K2 Q9UHH9 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
SCHEMBL2981548 0.87 ADORA2A (0.60) ADORA2AADORA1ADORA2BADORA3HPRT1
SCHEMBL5364361 0.76 ADORA2A (1.00) ADORA2AADORA1ADORA2BADORA3TMIGD3
SCHEMBL3126819 0.76 ADORA2A (0.60) ADORA2ALMNAHPRT1PNPMEN1
SCHEMBL21977321 0.74 MPO (0.54) ADORA2AADORA1LMNATSHRHPRT1
SCHEMBL14425269 0.74 PNP (0.54) ADORA2BADORA3PNPMAPTMEN1
SCHEMBL14441131 0.74 PNP (0.54) ADORA2BADORA3PNPMAPTKMT2A
SCHEMBL3122666 0.74 ADORA3 (0.37) ADORA2AADORA1ADORA2BADORA3LMNA
SCHEMBL3124116 0.73 ADORA3 (0.40) ADORA2AADORA1ADORA2BADORA3LMNA
SCHEMBL13202761 0.71 ADORA2A (0.51) ADORA2AADORA1ADORA2BADORA3LMNA
SCHEMBL3124105 0.71 HSP90AA1 (0.43) ADORA2BADORA3TSHRMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8476285-B2 Purine-core inhibitors of HSP90 and their use in treating cancer MYREXIS, INC. (US) 2013-07-02 US disclosed
US-8476285-B2 Purine-core inhibitors of HSP90 and their use in treating cancer MYREXIS, INC. (US) 2013-07-02 US disclosed
US-8476285-B2 Purine-core inhibitors of HSP90 and their use in treating cancer MYREXIS, INC. (US) 2013-07-02 US disclosed
US-20100016586-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2010-01-21 US disclosed
US-20100016586-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2010-01-21 US disclosed
US-20100016586-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2010-01-21 US disclosed
US-7595401-B2 Therapeutic compounds and their use in cancer MYRIAD PHARMACEUTICALS, INC. (US) 2009-09-29 US disclosed
US-7595401-B2 Therapeutic compounds and their use in cancer MYRIAD PHARMACEUTICALS, INC. (US) 2009-09-29 US disclosed
US-7595401-B2 Therapeutic compounds and their use in cancer MYRIAD PHARMACEUTICALS, INC. (US) 2009-09-29 US disclosed
US-20070299258-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2007-12-27 US disclosed
US-20070299258-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2007-12-27 US disclosed
US-20070299258-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INCORPORATED (US) 2007-12-27 US disclosed
WO-2007134298-A2 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MYRIAD GENETICS, INC. (US) 2007-11-22 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-20070299258-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MCL1, TP53, TUBB3 ADORA2A 3387/4885ADORA1 4424/4885ADORA2B 3481/4885
US-20100016586-A1 THERAPEUTIC COMPOUNDS AND THEIR USE IN CANCER MCL1, TP53, TUBB3 ADORA2A 3387/4885ADORA1 4424/4885ADORA2B 3481/4885

“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.