SCHEMBL5440477

SCHEMBL5440477

CC(C)(C)c1cccc2s[c]nc12

nearest known ligand 0.38

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CA2 P00918 1/20 0.38
GABRA1 P14867 1/20 0.33
GABRB2 P47870 1/20 0.33
ALDH1A1 P00352 1/20 0.32
TSHR P16473 1/20 0.32
TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL5000412 0.87
SCHEMBL558492 0.85 PARP1 (0.36) ALDH1A1
SCHEMBL211528 0.75 ALDH1A1 (0.44) CA2ALDH1A1TSHRTDP1
SCHEMBL6098342 0.75 KDM4E (0.39) ALDH1A1TSHRTDP1
SCHEMBL10411212 0.74
SCHEMBL558187 0.71 BCAT2 (0.32) ALDH1A1
SCHEMBL558555 0.71 PSMB8 (0.44) ALDH1A1TSHRTDP1
SCHEMBL558291 0.71 SMN1; SMN2 (0.44) ALDH1A1TSHRTDP1
SCHEMBL124933 0.71 PDPK1 (0.44) CA2ALDH1A1TSHRTDP1
SCHEMBL1696135 0.71 PSMD14 (0.36)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0594047-B1 Arylazo chromoionophores BAYER AG (US) 2000-01-05 EP claimed
EP-0594047-A1 Arylazo chromoionophores Bayer Corporation (US) 1994-04-27 EP claimed
US-20070249639-A1 Use of 9H-Purine-2,6-Diamine Derivatives in the Treatment of Proliferative Diseases and Novel 9H-Purine-2,6-Diamine Derivatives BAENTELI ROLF 2007-10-25 US disclosed
EP-1734968-A2 USE OF 9H-PURINE-2,6-DIAMINE DERIVATIVES IN THE TREATMENT OF PROLIFERATIVE DISEASES AND NOVEL 9H-PURINE-2,6-DIAMINE DERIVATIVES Novartis AG (CH) 2006-12-27 EP disclosed
WO-2005097135-A2 USE OF 9H-PURINE-2,6-DIAMINE DERIVATIVES IN THE TREATMENT OF PROLIFERATIVE DISEASES AND NOVEL 9H-PURINE-2,6-DIAMINE DERIVATIVES NOVARTIS AG (CH) 2005-10-20 WO disclosed
EP-1329160-A2 4-ACYLAMINOPYRAZOLE DERIVATIVES Sankyo Company, Limited (JP) 2003-07-23 EP disclosed
EP-1313804-A2 MIXTURE OF OLEFIN POLYMERS AND NITRILE RUBBERS Bayer Aktiengesellschaft (DE) 2003-05-28 EP disclosed
WO-2002016492-A2 MIXTURE OF OLEFIN POLYMERS AND NITRILE RUBBERS BAYER AKTIENGESELLSCHAFT (DE) 2002-02-28 WO disclosed
EP-0594047-B1 Arylazo chromoionophores BAYER AG (US) 2000-01-05 EP disclosed
EP-0594047-A1 Arylazo chromoionophores Bayer Corporation (US) 1994-04-27 EP disclosed
US-5272213-A Scorch retardant polyacrylate elastomers AIR PRODUCTS AND CHEMICALS, INC. (US) 1993-12-21 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 (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-20070249639-A1 Use of 9H-Purine-2,6-Diamine Derivatives in the Treatment of Proliferative Diseases and Novel 9H-Purine-2,6-Diamine Derivatives HPRT1, NUDT1, DPYD CA2 4341/4885GABRA1 4197/4885GABRB2 3789/4885

“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.