SCHEMBL408644

SCHEMBL408644

Nc1nccc2c1ccn2Cc1ccccc1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 3/20 0.63
KLK1 P06870 3/20 0.63
SLC2A1 P11166 3/20 0.56
HTR6 P50406 4/20 0.49
MPO P05164 1/20 0.45
CYP19A1 P11511 1/20 0.44
ROCK1 Q13464 1/20 0.43
TLR7 Q9NYK1 1/20 0.43
APP P05067 1/20 0.43
ADORA2A P29274 1/20 0.42
PI4KA P42356 1/20 0.42
PI4K2B Q8TCG2 1/20 0.42
PI4K2A Q9BTU6 1/20 0.42
PI4KB Q9UBF8 1/20 0.42

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
SCHEMBL12601683 0.83 HTR6 (0.50) KLKB1KLK1SLC2A1HTR6CYP19A1
SCHEMBL6643322 0.81 HTR6 (0.49) KLKB1KLK1SLC2A1HTR6MPO
SCHEMBL26534468 0.81 HTR6 (0.52) KLKB1KLK1SLC2A1HTR6APP
SCHEMBL16487437 0.79 KLKB1 (1.00) KLKB1KLK1ROCK1
SCHEMBL29880153 0.76 HTR6 (0.60) KLKB1KLK1SLC2A1HTR6MPO
SCHEMBL4056966 0.76 HTR6 (0.60) KLKB1KLK1SLC2A1HTR6MPO
SCHEMBL17208094 0.75 ADORA2A (0.60) SLC2A1ADORA2API4KAPI4K2BPI4K2A
SCHEMBL21603440 0.75 KMT2A (0.45) KLKB1KLK1
SCHEMBL2369583 0.75 SLC2A1 (0.49) KLKB1KLK1SLC2A1HTR6MPO
SCHEMBL6665233 0.73 HTR6 (0.68) HTR6

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 117 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220213106-A1 Inhibitors of Bruton's Tyrosine Kinase PHARMACYCLICS LLC (US) 2022-07-07 US disclosed
US-20200289515-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS PHARMACYCLICS, INC. 2020-09-17 US disclosed
US-20200276199-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS PHARMACYCLICS LLC 2020-09-03 US disclosed
US-20200055859-A1 INHIBITORS OF BRUTONS TYROSINE KINASE PHARMACYCLICS LLC (US) 2020-02-20 US disclosed
US-20180193345-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS PHARMACYCLICS LLC 2018-07-12 US disclosed
US-20180193345-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS PHARMACYCLICS LLC 2018-07-12 US disclosed
EP-3311818-A2 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS Pharmacyclics, LLC (US) 2018-04-25 EP disclosed
US-20170362246-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC 2017-12-21 US disclosed
US-20170362246-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC 2017-12-21 US disclosed
US-9795605-B2 Inhibitors of Bruton's tyrosine kinase for the treatment of solid tumors PHARMACYCLICS LLC (US) 2017-10-24 US disclosed
US-7566784-B2 Bicyclic heterocycles as kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-07-28 US disclosed
US-7566784-B2 Bicyclic heterocycles as kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-07-28 US disclosed
WO-2008121742-A2 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS, INC. (US) 2008-10-09 WO disclosed
US-20080139582-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcinogenic and antiinflammatory agents PHARMACYCLICS, INC. (US) 2008-06-12 US disclosed
US-20080139582-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcinogenic and antiinflammatory agents PHARMACYCLICS, INC. (US) 2008-06-12 US disclosed
US-20080076921-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcingogenic and antiinflammatory agents PHARMACYCLICS, INC. (US) 2008-03-27 US disclosed
US-20080076921-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcingogenic and antiinflammatory agents PHARMACYCLICS, INC. (US) 2008-03-27 US disclosed
EP-1742948-A2 BICYCLIC HETEROCYCLES AS KINASE INHIBITORS Bristol-Myers Squibb Company (US) 2007-01-17 EP disclosed
WO-2005116028-A2 BICYCLIC HETEROCYCLES AS KINASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-08 WO disclosed
US-20050239820-A1 Bicyclic heterocycles as kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2005-10-27 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 (9 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-20170362246-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE ABL1, BTK, ABL2 KLKB1 1676/4885KLK1 2900/4885SLC2A1 4699/4885
US-20220213106-A1 Inhibitors of Bruton's Tyrosine Kinase ABL1, BTK, ABL2 KLKB1 1676/4885KLK1 2900/4885SLC2A1 4699/4885
US-20180193345-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS BTK, ABL1, LYN KLKB1 1322/4885KLK1 2389/4885SLC2A1 4800/4885
US-20050239820-A1 Bicyclic heterocycles as kinase inhibitors CDK2, ABL1, CDKN1A KLKB1 2328/4885KLK1 1324/4885SLC2A1 4247/4885
US-20200289515-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS BTK, ABL1, LYN KLKB1 1322/4885KLK1 2389/4885SLC2A1 4800/4885
US-20080139582-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcinogenic and antiinflammatory agents BTK, LCK, LYN KLKB1 2066/4885KLK1 2789/4885SLC2A1 4760/4885
US-20200055859-A1 INHIBITORS OF BRUTONS TYROSINE KINASE ABL1, BTK, ABL2 KLKB1 1492/4885KLK1 2476/4885SLC2A1 4602/4885
US-20080076921-A1 4-Amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidine derivatives; can be covalently bonded to Bruton's tyrosine kinase; autoimmune diseases, lymphoma, leukemia; antiproliferative, anticarcingogenic and antiinflammatory agents BTK, LCK, LYN KLKB1 2030/4885KLK1 2801/4885SLC2A1 4762/4885
US-20200276199-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE FOR THE TREATMENT OF SOLID TUMORS BTK, ABL1, LYN KLKB1 1322/4885KLK1 2389/4885SLC2A1 4800/4885

“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.