SCHEMBL623891

SCHEMBL623891

Brc1cc(-c2ccncc2)sc1-c1nnc[nH]1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.43
CDC7 O00311 15/20 0.38
DBF4 Q9UBU7 15/20 0.38
ROCK1 Q13464 11/20 0.38
CCNE1 P24864 9/20 0.38
CDK2 P24941 9/20 0.38
SNCA P37840 1/20 0.35
NPC1 O15118 1/20 0.33
POLB P06746 1/20 0.33
RAB9A P51151 1/20 0.33
KDM4E B2RXH2 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
MAPT P10636 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 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
SCHEMBL27923762 0.78 ROCK1 (0.36) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL10288098 0.77 NPC1 (0.33) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL10298454 0.77 GSK3B (0.35) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL10288590 0.76 GSK3B (0.32) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL10308329 0.76 TOP2A (0.34) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL626530 0.75 TSHR (0.39) CDC7DBF4ROCK1CCNE1CDK2
SCHEMBL10288303 0.75 CYP17A1 (0.37) GSK3BCDC7DBF4ROCK1CCNE1
SCHEMBL10298331 0.72 CYP19A1 (0.32) CDC7DBF4ROCK1CCNE1CDK2
SCHEMBL627136 0.72 CYP19A1 (0.32) CDC7DBF4ROCK1CCNE1CDK2
SCHEMBL10298760 0.72 CTSA (0.34) CDC7DBF4ROCK1CCNE1CDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
EP-2603214-A1 HETEROARYLS AND USES THEREOF Millennium Pharmaceuticals, Inc. (US) 2013-06-19 EP disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
WO-2012021696-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-16 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 (4 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-20120172345-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 GSK3B 57/4885CDC7 1674/4885DBF4 3645/4885
US-20150175563-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 GSK3B 57/4885CDC7 1674/4885DBF4 3645/4885
US-20120178723-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 GSK3B 42/4885CDC7 1923/4885DBF4 3318/4885
US-20150175593-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 GSK3B 42/4885CDC7 1923/4885DBF4 3318/4885

“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.