SCHEMBL952049

SCHEMBL952049

Cc1nn2ccc(OCCN3CCC(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2nc[nH]n2)s1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 7/20 0.35
PRCP P42785 1/20 0.33
ADORA2A P29274 3/20 0.33
ADORA1 P30542 3/20 0.33
SLC6A4 P31645 2/20 0.33
LTA4H P09960 2/20 0.33
ADORA3 P0DMS8 1/20 0.33
ADORA2B P29275 1/20 0.33
IGF1R P08069 1/20 0.32
KDM4E B2RXH2 1/20 0.32
ITGA4 P13612 1/20 0.32
HTR7 P34969 2/20 0.31
HTR1A P08908 1/20 0.31
ESR1 P03372 1/20 0.31
ESR2 Q92731 1/20 0.31

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
SCHEMBL952134 0.94 LTA4H (0.38) HRH3LTA4HKDM4E
SCHEMBL958287 0.92 HTR1A (0.33) HRH3ADORA2AADORA1SLC6A4ADORA3
SCHEMBL956777 0.92 HRH3 (0.36) HRH3ADORA2AADORA1LTA4HIGF1R
SCHEMBL951791 0.91 HRH3 (0.35) HRH3ADORA2AADORA1LTA4HADORA3
SCHEMBL6842759 0.89 HRH3 (0.34) HRH3PRCPADORA2AADORA1SLC6A4
SCHEMBL954250 0.88 CHEK1 (0.39) HRH3ADORA2AADORA1ADORA3ADORA2B
SCHEMBL951975 0.88 SIGMAR1 (0.39) HRH3ESR1ESR2
SCHEMBL952131 0.88 ALK (0.35) HRH3ADORA2AADORA1ADORA3ADORA2B
SCHEMBL955622 0.87 LTA4H (0.34) ADORA2AADORA1LTA4HKDM4EHTR7
SCHEMBL6842764 0.86 PIM1 (0.34) HRH3ADORA2AADORA1ADORA3ADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9139589-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-09-22 US disclosed
US-9139589-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-09-22 US disclosed
US-9139589-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-09-22 US disclosed
US-9090601-B2 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-07-28 US disclosed
US-9090601-B2 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-07-28 US disclosed
US-9090601-B2 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-07-28 US disclosed
EP-2391619-A1 HETEROARYLS AND THEIR USE AS PI3K INHIBITORS Millennium Pharmaceuticals, Inc. (US) 2011-12-07 EP disclosed
US-20110003807-A1 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
US-20110003807-A1 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
US-20110003807-A1 Thiazole derivatives MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
US-20110003806-A1 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
US-20110003806-A1 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
US-20110003806-A1 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-01-06 US disclosed
WO-2010090716-A1 HETEROARYLS AND THEIR USE AS PI3K INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-08-12 WO disclosed
WO-2010090716-A1 HETEROARYLS AND THEIR USE AS PI3K INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-08-12 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-20110003807-A1 Thiazole derivatives MTOR, RICTOR, AKT2 HRH3 4615/4885PRCP 3711/4885ADORA2A 2838/4885
US-20110003806-A1 Heteroaryls and uses thereof RICTOR, MTOR, AKT1S1 HRH3 154/4885PRCP 4560/4885ADORA2A 1184/4885

“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.