SCHEMBL2001345

SCHEMBL2001345

N#Cc1c(Cl)ccc([N+](=O)[O-])c1N

nearest known ligand 0.51

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 7/20 0.51
TDP1 Q9NUW8 3/20 0.47
TSHR P16473 2/20 0.42
MAPK1 P28482 1/20 0.42
MEN1 O00255 1/20 0.41
TTR P02766 1/20 0.41
ALB P02768 1/20 0.41
THRB P10828 1/20 0.41
KMT2A Q03164 1/20 0.41
PDE7A Q13946 1/20 0.40
ALDH1A1 P00352 4/20 0.39
MERTK Q12866 2/20 0.38
RAB9A P51151 1/20 0.38
CYP3A4 P08684 1/20 0.38
MAPT P10636 1/20 0.37

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
SCHEMBL8313813 0.84 VCAM1 (0.56) VCAM1TDP1TSHRMAPK1ALDH1A1
SCHEMBL30583791 0.82 TDP1 (0.60) VCAM1TDP1TSHRMAPK1ALDH1A1
SCHEMBL894816 0.82 TDP1 (0.60) VCAM1TDP1TSHRMAPK1ALDH1A1
SCHEMBL8390568 0.79 VCAM1 (0.51) VCAM1TDP1TSHRMAPK1MERTK
SCHEMBL7860943 0.79 VCAM1 (0.51) VCAM1TDP1TSHRMAPK1ALDH1A1
SCHEMBL9899689 0.79 TDP1 (0.42) VCAM1TDP1TSHRMAPK1MEN1
SCHEMBL272708 0.79 TDP1 (0.60) VCAM1TDP1TSHRMAPK1ALDH1A1
Hydroxyamine SCHEMBL6264479 0.78 TDP1 (0.55) VCAM1TDP1TSHRMAPK1ALDH1A1
SCHEMBL6581238 0.76 VCAM1 (0.51) VCAM1TDP1TSHRMAPK1MERTK
SCHEMBL28571587 0.76 VCAM1 (0.51) VCAM1TDP1TSHRMAPK1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7960384-B2 Dipeptidyl peptidase inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-06-14 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-20070249611-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA SAN DIEGO, INC. 2007-10-25 US disclosed
WO-2007112347-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2007-10-04 WO disclosed
WO-2007087068-A2 INHIBITORS OF TYROSINE KINASES AND USES THEREOF PHARMACYCLICS, INC. (US) 2007-08-02 WO disclosed
EP-1753730-A1 DIPEPTIDYL PEPTIDASE INHIBITORS Takeda Pharmaceutical Company Limited (JP) 2007-02-21 EP disclosed
WO-2005118555-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-15 WO disclosed
US-20050272765-A1 Dipeptidyl peptidase inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-08 US disclosed
US-20050075334-A1 8-(1H-Benzimidazol-2-ylsulfanyl)-4(1H)-quinolinone derivatives; jun N-terminal kinase inhibitors; Alzheimer*s, Parkinson*s, and Huntington*s disease; amyotrophic lateral sclerosis, antiepileptic agents; hemorrhage, seizures, traumatic brain injuries or haemorrhaging strokes ASTRAZENECA AB (SE) 2005-04-07 US disclosed
WO-2004099190-A1 NOVEL SUBSTITUTED BENZIMIDAZOLE DERIVATIVES ASTRAZENECA AB (SE) 2004-11-18 WO disclosed
EP-1222187-B1 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMA (US) 2004-09-22 EP disclosed
EP-1458712-A2 NOVEL COMPOUNDS AstraZeneca AB (SE) 2004-09-22 EP disclosed
US-6770639-B2 CELL PROLIFERATIVE; AUTOIMMUNE DISEASES; ANTIALLERGENS; ANTIINFLAMMATORY AGENTS; ANTICANCER AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-08-03 US disclosed
US-20030166929-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-09-04 US disclosed
WO-2003051277-A2 NOVEL COMPOUNDS ASTRAZENECA AB (SE) 2003-06-26 WO 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
EP-1222187-A2 HETEROCYCLIC COMPOUNDS USEFUL AS INHIBITORS OF TYROSINE KINASES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2002-07-17 EP 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 (5 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-20070249611-A1 DIPEPTIDYL PEPTIDASE INHIBITORS DPP3, DPP4, DPP7 VCAM1 4654/4885TDP1 2133/4885TSHR 2727/4885
US-20050075334-A1 8-(1H-Benzimidazol-2-ylsulfanyl)-4(1H)-quinolinone derivatives; jun N-terminal kinase inhibitors; Alzheimer*s, Parkinson*s, and Huntington*s disease; amyotrophic lateral sclerosis, antiepileptic agents; hemorrhage, seizures, traumatic brain injuries or haemorrhaging strokes PARK7, HYPK, BCL2A1 VCAM1 1969/4885TDP1 495/4885TSHR 3322/4885
US-20020016460-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases LTK, FRK, JAK1 VCAM1 356/4885TDP1 1816/4885TSHR 1362/4885
US-20050272765-A1 Dipeptidyl peptidase inhibitors DPP3, DPP4, DPP7 VCAM1 4654/4885TDP1 2133/4885TSHR 2727/4885
US-20030166929-A1 Heterocyclic compounds useful as inhibitors of tyrosine kinases LTK, FRK, JAK1 VCAM1 356/4885TDP1 1816/4885TSHR 1362/4885

“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.