SCHEMBL1636797

SCHEMBL1636797

Cc1[c]ncc([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.48
CYP3A4 P08684 2/20 0.40
ALDH1A1 P00352 5/20 0.39
TDP1 Q9NUW8 2/20 0.39
ACHE P22303 2/20 0.39
HSD17B10 Q99714 1/20 0.39
CYP19A1 P11511 1/20 0.37
LMNA P02545 2/20 0.35
GPR35 Q9HC97 2/20 0.35
MEN1 O00255 1/20 0.35
HTT P42858 1/20 0.35
KMT2A Q03164 1/20 0.35
CHEK1 O14757 1/20 0.35
DAPK3 O43293 1/20 0.35
GRK5 P34947 1/20 0.35
LIMK1 P53667 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
SCHEMBL11724286 0.80 TSHR (0.39) TSHRCYP3A4ALDH1A1TDP1ACHE
SCHEMBL1531216 0.78 CYP19A1 (0.38) TSHRCYP3A4ALDH1A1CYP19A1LMNA
SCHEMBL11730933 0.76 LMNA (0.39) TSHRCYP3A4ALDH1A1CYP19A1LMNA
SCHEMBL1036242 0.76 ALDH1A1 (0.37) TSHRALDH1A1TDP1CYP19A1LMNA
SCHEMBL896533 0.76 ALDH1A1 (0.42) TSHRALDH1A1TDP1HSD17B10CYP19A1
SCHEMBL6829052 0.76 HTT (0.41) TSHRCYP3A4ALDH1A1TDP1ACHE
SCHEMBL1034363 0.76 TDP1 (0.41) TSHRALDH1A1TDP1LMNAMEN1
SCHEMBL1034794 0.72 PTGS2 (0.39) ALDH1A1TDP1LMNAMEN1HTT
SCHEMBL7171038 0.72 VCAM1 (0.44) TSHRALDH1A1TDP1CYP19A1LMNA
SCHEMBL3898476 0.72 TSHR (0.58) TSHRCYP3A4ALDH1A1TDP1ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7138530-B2 Thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2006-11-21 US claimed
EP-1549632-A4 NOVEL THIOPHENE AMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATING COMPLEMENT-MEDIATED DISEASES AND CONDITIONS DIMENSIONAL PHARM INC (US) 2005-11-09 EP claimed
US-20050234081-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions SUBASINGHE NALIN 2005-10-20 US claimed
EP-1549632-A1 NOVEL THIOPHENE AMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATING COMPLEMENT-MEDIATED DISEASES AND CONDITIONS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2005-07-06 EP claimed
US-20040009995-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions 3-DIMENSIONAL PHARMACEUTICALS, INC. 2004-01-15 US claimed
WO-2003099805-A1 NOVEL THIOPHENE AMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATING COMPLEMENT-MEDIATED DISEASES AND CONDITIONS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2003-12-04 WO claimed
EP-0122109-A2 Preparation of cyano- or aminoalkyl substituted aromatic amines SMITH KLINE & FRENCH LABORATORIES LIMITED (GB) 1984-10-17 EP claimed
US-8455511-B2 Pyrrolopyridine derivatives substituted with cyclic amino group TAISHO PHARMACEUTICAL CO., LTD. (JP) 2013-06-04 US disclosed
US-20110130364-A1 PYRROLOPYRIDINE DERIVATIVES SUBSTITUTED WITH CYCLIC AMINO GROUP TAISHO PHARMACEUTICAL CO., LTD. (JP) 2011-06-02 US disclosed
US-7951811-B2 Antagonist against corticotropen releasing factor receptors; antidepressants, anxiolytic agents, Alzheimer's disease; Parkinson's disease; eating disorders; hypotensive agents; gastrointestinal disorders; drug abuse; brain disorders; antiischemic agents; antiinflammatory agents; immunotherapy; alopecia TAISHO PHARMACEUTICAL CO., LTD. (JP) 2011-05-31 US disclosed
US-20110124862-A1 PYRROLOPYRIMIDINE AND PYRROLOPYRIDINE DERIVATIVES SUBSTITUTED WITH A CYCLIC AMINO GROUP AS CRF ANTAGONISTS TAISHO PHARMACEUTICAL CO., LTD. (JP) 2011-05-26 US disclosed
US-7932259-B2 Pyrrolo[2,3-d]pyrimidine derivatives substituted with a cyclic amino group TAISHO PHARMACEUTICAL CO., LTD. (JP) 2011-04-26 US disclosed
EP-1787992-B1 Pyrrolopyrimidine and pyrrolopyridine derivatives substituted with cyclic amino group TAISHO PHARMACEUTICAL CO LTD (JP) 2009-04-29 EP disclosed
WO-2003099805-A1 NOVEL THIOPHENE AMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATING COMPLEMENT-MEDIATED DISEASES AND CONDITIONS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2003-12-04 WO disclosed
EP-0880523-A1 PYRAZOLOPYRIMIDINES AS CRF RECEPTOR ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 1998-12-02 EP disclosed
WO-1997029109-A1 PYRAZOLOPYRIMIDINES AS CRF RECEPTOR ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 1997-08-14 WO disclosed
EP-0628027-A1 AZO OXIME ETHERS AND THEIR USE AS FUNGICIDES CIBA-GEIGY AG (CH) 1994-12-14 EP disclosed
WO-1993016986-A1 AZO OXIME ETHERS AND THEIR USE AS FUNGICIDES CIBA-GEIGY AG (CH) 1993-09-02 WO disclosed
EP-0122109-A2 Preparation of cyano- or aminoalkyl substituted aromatic amines SMITH KLINE & FRENCH LABORATORIES LIMITED (GB) 1984-10-17 EP disclosed
US-4005076-A ANTIBIOTICS GRUPPO LEPETIT S.P.A. (IT) 1977-01-25 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 (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-20050234081-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions C5, C9, C1R TSHR 110/4885CYP3A4 1530/4885ALDH1A1 3674/4885
US-20110130364-A1 PYRROLOPYRIDINE DERIVATIVES SUBSTITUTED WITH CYCLIC AMINO GROUP HRH2, HRH4, CRHR1 TSHR 333/4885CYP3A4 1450/4885ALDH1A1 3369/4885
US-20040009995-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions C5, C9, C1R TSHR 247/4885CYP3A4 1112/4885ALDH1A1 2779/4885
US-20110124862-A1 PYRROLOPYRIMIDINE AND PYRROLOPYRIDINE DERIVATIVES SUBSTITUTED WITH A CYCLIC AMINO GROUP AS CRF ANTAGONISTS CRHR1, HRH2, CRHR2 TSHR 335/4885CYP3A4 1532/4885ALDH1A1 3152/4885

“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.