SCHEMBL894368

SCHEMBL894368

CNc1c([N+](=O)[O-])ccc(Cl)c1C#N

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 9/20 0.47
RAB9A P51151 1/20 0.45
TDP1 Q9NUW8 1/20 0.43
MERTK Q12866 2/20 0.39
TSHR P16473 1/20 0.39
MAPK1 P28482 1/20 0.39
BRAF P15056 1/20 0.36
MAPT P10636 1/20 0.36
GALR2 O43603 1/20 0.36
LMNA P02545 1/20 0.36
POLB P06746 1/20 0.36
PGK1 P00558 1/20 0.35
PKM P14618 1/20 0.35

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
SCHEMBL3153199 0.84 RAB9A (0.51) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL25352613 0.84 VCAM1 (0.44) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL3145085 0.82 RAB9A (0.39) VCAM1RAB9ATDP1MAPK1MAPT
SCHEMBL4710342 0.81 RAB9A (0.45) VCAM1RAB9ATDP1TSHRMAPT
SCHEMBL3149287 0.81 VCAM1 (0.40) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL8313813 0.80 VCAM1 (0.56) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL8390568 0.79 VCAM1 (0.51) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL3149349 0.79 RAB9A (0.74) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL894816 0.78 TDP1 (0.60) VCAM1RAB9ATDP1MERTKTSHR
SCHEMBL272708 0.78 TDP1 (0.60) VCAM1RAB9ATDP1MERTKTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120108547-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF PHARMACYCLICS, INC. (US) 2012-05-03 US disclosed
US-20120101065-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF PHARMACYCLICS, INC. (US) 2012-04-26 US disclosed
US-20120083470-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF PHARMACYCLICS, INC. (US) 2012-04-05 US disclosed
US-8067395-B2 Inhibitors of tyrosine kinases and uses thereof PHARMACYCLICS, INC. (US) 2011-11-29 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-20100035841-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF PHARMACYCLICS, INC. (US) 2010-02-11 US disclosed
US-7625880-B2 Inhibitors of tyrosine kinases and uses thereof PHARMACYCLICS, INC. (US) 2009-12-01 US disclosed
CN-101421269-A Inhibitors of tyrosine kinases and uses thereof PHARMACYCLICS INC (US) 2009-04-29 CN disclosed
EP-1981888-A2 INHIBITORS OF TYROSINE KINASES AND USES THEREOF Pharmacyclics, Inc. (US) 2008-10-22 EP disclosed
EP-1311300-B1 RADIOLIGAND AND BINDING ASSAY MERCK & CO INC (US) 2008-02-27 EP disclosed
US-20030166929-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-09-04 US disclosed
EP-1309596-A2 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2003-05-14 EP disclosed
US-6506769-B2 Pyridine -imidazole, -thiazole or -oxazole derivatives; treating autoimmune diseases, chronic inflammatory diseases, allergic diseases, transplant rejection and cancer BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-01-14 US disclosed
US-6489328-B2 AUTOIMMUNE DISEASE; ANTIINFLAMMATORY AGENTS; ANTIALLERGENS; ANTIPROLIFERATIVE AGENTS; ANTICANCER AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-12-03 US disclosed
US-20020119975-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-08-29 US disclosed
EP-1222187-A2 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2002-07-17 EP disclosed
US-20020034730-A1 Radioligand and binding assay MERCK SHARP & DOHME CORP. 2002-03-21 US disclosed
WO-2002014319-A2 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2002-02-21 WO disclosed
US-20020016460-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-02-07 US disclosed
WO-2001025238-A2 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2001-04-12 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 (8 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-20120108547-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF LCK, ABL1, SRC VCAM1 1105/4885RAB9A 1593/4885TDP1 557/4885
US-20020119975-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases LTK, JAK1, LCK VCAM1 139/4885RAB9A 2312/4885TDP1 1671/4885
US-20100035841-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF LCK, ABL1, SRC VCAM1 1105/4885RAB9A 1593/4885TDP1 557/4885
US-20120083470-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF LCK, ABL1, SRC VCAM1 1105/4885RAB9A 1593/4885TDP1 557/4885
US-20020016460-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases LTK, FRK, JAK1 VCAM1 356/4885RAB9A 2309/4885TDP1 1816/4885
US-20020034730-A1 Radioligand and binding assay KCNH2, KCNH3, KCNJ2 VCAM1 1938/4885RAB9A 2084/4885TDP1 3774/4885
US-20030166929-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases LTK, FRK, JAK1 VCAM1 356/4885RAB9A 2309/4885TDP1 1816/4885
US-20120101065-A1 INHIBITORS OF TYROSINE KINASES AND USES THEREOF LCK, ABL1, SRC VCAM1 1105/4885RAB9A 1593/4885TDP1 557/4885

“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.