SCHEMBL4200723

SCHEMBL4200723

Cc1cc(C(=O)O)cc([N+](=O)[O-])c1Br

nearest known ligand 0.60

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.60
CASP6 P55212 1/20 0.51
TPMT P51580 1/20 0.50
HCAR3 P49019 6/20 0.47
LMNA P02545 1/20 0.47
CYP1A2 P05177 1/20 0.47
GAA P10253 1/20 0.47
MAPT P10636 1/20 0.47
ALDH1A1 P00352 1/20 0.46
CES2 O00748 1/20 0.46
CES1 P23141 1/20 0.46
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
POLB P06746 1/20 0.45
TDP1 Q9NUW8 1/20 0.44
L3MBTL1 Q9Y468 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
SCHEMBL8841185 0.89 CASP6 (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL1509549 0.83 TSHR (0.60) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL10756347 0.82 CASP6 (0.55) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL3582465 0.82 TSHR (0.64) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL4199372 0.82 VCAM1 (0.50) TSHRTPMTLMNACYP1A2MAPT
SCHEMBL3597707 0.81 TSHR (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL754672 0.81 TSHR (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL29795771 0.81 TSHR (0.62) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL8841183 0.81 CASP6 (0.53) TSHRCASP6TPMTHCAR3LMNA
SCHEMBL10607962 0.80 GAA (0.51) TSHRCASP6TPMTHCAR3LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7482376-B2 Conjugated complement cascade inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2009-01-27 US disclosed
US-7482376-B2 Conjugated complement cascade inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2009-01-27 US disclosed
US-7482376-B2 Conjugated complement cascade inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2009-01-27 US disclosed
CN-100412073-C Novel thiophenecarboxamidines, compositions thereof, and methods of treating complement-mediated diseases and conditions DIMENSIONAL PHARM INC (US) 2008-08-20 CN disclosed
CN-101065148-A Conjugated complement cascade inhibitors DIMENSIONAL PHARM INC (US) 2007-10-31 CN disclosed
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 disclosed
US-7109354-B2 Thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2006-09-19 US disclosed
EP-1644046-A2 CONJUGATED COMPLEMENT CASCADE INHIBITORS Ortho-McNeil Pharmaceutical, Inc. (US) 2006-04-12 EP disclosed
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 disclosed
US-20050234081-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions SUBASINGHE NALIN 2005-10-20 US disclosed
CN-1665800-A Novel thiophenecarboxamidines, compositions thereof, and methods of treating complement-mediated diseases and conditions DIMENSIONAL PHARM INC (US) 2005-09-07 CN disclosed
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 disclosed
WO-2005002627-A2 CONJUGATED COMPLEMENT CASCADE INHIBITORS ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2005-01-13 WO disclosed
US-20050004031-A1 Conjugated complement cascade inhibitors 3-DIMENSIONAL PHARMACEUTICALS, INC. 2005-01-06 US disclosed
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 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-0206635-B1 PREPARATION OF 3-AMINO-4-HYDROXYBENZOIC ACIDS THE DOW CHEMICAL COMPANY (US) 1989-11-15 EP disclosed
EP-0206635-A1 Preparation of 3-amino-4-hydroxybenzoic acids THE DOW CHEMICAL COMPANY (US) 1986-12-30 EP 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 (3 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 110/4885CASP6 1688/4885TPMT 104/4885
US-20040009995-A1 Novel thiophene amidines, compositions thereof, and methods of treating complement-mediated diseases and conditions C5, C9, C1R TSHR 247/4885CASP6 1649/4885TPMT 62/4885
US-20050004031-A1 Conjugated complement cascade inhibitors C9, CFH, CFB TSHR 2818/4885CASP6 1108/4885TPMT 2176/4885

“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.