SCHEMBL3513864

SCHEMBL3513864

O=[N+]([O-])c1ccc(C2CCN(C3CC3)CC2)cc1

nearest known ligand 0.65

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SLC18A3 Q16572 3/20 0.65
TRPV6 Q9H1D0 1/20 0.60
ESRRG P62508 1/20 0.58
MEN1 O00255 2/20 0.55
KMT2A Q03164 2/20 0.55
DPP4 P27487 1/20 0.52
CYP2D6 P10635 2/20 0.46
CYP1A2 P05177 1/20 0.46
GRIN2B Q13224 2/20 0.45
CYP2C19 P33261 1/20 0.45
ALDH1A1 P00352 3/20 0.44
LMNA P02545 2/20 0.44
MAPT P10636 2/20 0.44
MAPK1 P28482 2/20 0.44
GAA P10253 1/20 0.44

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
SCHEMBL16763816 0.94 SLC18A3 (0.70) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL11832791 0.89 TRPV6 (0.60) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL17631574 0.88 SLC18A3 (0.59) SLC18A3TRPV6ESRRGMEN1KMT2A
Hydrochloric Acid SCHEMBL2436701 0.85 TRPV6 (0.56) SLC18A3TRPV6ESRRGMEN1KMT2A
Hydrochloric Acid SCHEMBL2436702 0.85 TRPV6 (0.56) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL25447280 0.83 SLC18A3 (0.57) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL25169569 0.83 SLC18A3 (0.57) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL30985063 0.83 SLC18A3 (0.51) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL7301802 0.82 TRPV6 (0.59) SLC18A3TRPV6ESRRGMEN1KMT2A
SCHEMBL25175926 0.82 SLC18A3 (0.53) SLC18A3TRPV6ESRRGMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200079754-A1 INHIBITORS OF BRUTONS TYROSINE KINASE PHARMACYCLICS LLC (US) 2020-03-12 US disclosed
US-20190100505-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC (US) 2019-04-04 US disclosed
US-20180030027-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC (US) 2018-02-01 US disclosed
US-20180030027-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC (US) 2018-02-01 US disclosed
EP-2134723-B1 2,6 DIAMINO-9H-PURINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PROLIFERATIVE DISEASES BOEHRINGER INGELHEIM INT (DE) 2017-07-12 EP disclosed
US-9656988-B2 Inhibitors of Bruton's tyrosine kinase PHARMACYCLICS LLC (US) 2017-05-23 US disclosed
US-9656988-B2 Inhibitors of Bruton's tyrosine kinase PHARMACYCLICS LLC (US) 2017-05-23 US disclosed
US-9656988-B2 Inhibitors of Bruton's tyrosine kinase PHARMACYCLICS LLC (US) 2017-05-23 US disclosed
US-20160355498-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS, INC. 2016-12-08 US disclosed
US-20160355498-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS, INC. 2016-12-08 US disclosed
US-9382246-B2 Inhibitors of Bruton's tyrosine kinase PHARMACYCLICS LLC (US) 2016-07-05 US disclosed
US-20150158865-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC 2015-06-11 US disclosed
WO-2015084998-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS, INC. (US) 2015-06-11 WO disclosed
US-20150158865-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC 2015-06-11 US disclosed
US-20150158865-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS LLC 2015-06-11 US disclosed
WO-2015084998-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE PHARMACYCLICS, INC. (US) 2015-06-11 WO disclosed
US-8404674-B2 Substituted 9H-purin-2-YL compounds, compositions thereof and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-03-26 US disclosed
US-20100311721-A1 COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-09 US disclosed
EP-2134723-A1 9H- PURINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PROLIFERATIVE DISEASES Boehringer Ingelheim International GmbH (DE) 2009-12-23 EP disclosed
WO-2008107444-A1 9H- PURINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PROLIFERATIVE DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-12 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 (6 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-20100311721-A1 COMPOUNDS CCNA1, MKI67, CCNT1 SLC18A3 3872/4885TRPV6 1768/4885ESRRG 2814/4885
US-20180030027-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, LYN, LCK SLC18A3 4832/4885TRPV6 3202/4885ESRRG 3037/4885
US-20200079754-A1 INHIBITORS OF BRUTONS TYROSINE KINASE BTK, LYN, LCK SLC18A3 4791/4885TRPV6 3139/4885ESRRG 2960/4885
US-20160355498-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, LYN, LCK SLC18A3 4824/4885TRPV6 3366/4885ESRRG 3107/4885
US-20190100505-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, LYN, LCK SLC18A3 4824/4885TRPV6 3366/4885ESRRG 3107/4885
US-20150158865-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, LYN, LCK SLC18A3 4824/4885TRPV6 3366/4885ESRRG 3107/4885

“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.