SCHEMBL4773718

SCHEMBL4773718

Cc1c[n+]([O-])c(N(C)C)cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.46
ALDH1A1 P00352 6/20 0.41
TSHR P16473 4/20 0.41
CYP3A4 P08684 3/20 0.41
RECQL P46063 1/20 0.41
HTT P42858 3/20 0.38
CCR6 P51684 2/20 0.38
KDM4E B2RXH2 2/20 0.38
HSD17B10 Q99714 1/20 0.37
CYP1A2 P05177 1/20 0.37
PKM P14618 2/20 0.37
NPSR1 Q6W5P4 2/20 0.37
HSP90AA1 P07900 1/20 0.37
HPGD P15428 1/20 0.37
NLRP1 Q9C000 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
GPR35 Q9HC97 2/20 0.36
SMN1; SMN2 Q16637 1/20 0.35
VCAM1 P19320 1/20 0.35
MEN1 O00255 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
SCHEMBL540381 0.79 MAPT (0.45) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL5508143 0.77 TDP1 (0.42) MAPTALDH1A1TSHRCYP3A4KDM4E
SCHEMBL29671003 0.76 TSHR (0.42) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL4893554 0.76 TSHR (0.50) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL624089 0.76 TSHR (0.42) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL2596740 0.76 CYP1A2 (0.46) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL17504823 0.72 TSHR (0.39) ALDH1A1TSHRCYP3A4RECQLHSD17B10
SCHEMBL9104563 0.70 ALDH1A1 (0.48) MAPTALDH1A1TSHRHTTCCR6
SCHEMBL8053279 0.69 TSHR (0.58) MAPTALDH1A1TSHRCYP3A4RECQL
SCHEMBL5821067 0.68 ALDH1A1 (0.41) MAPTALDH1A1TSHRCYP3A4HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1315492-B1 USE OF SUBSTITUTED PYRAZOLES FOR THE TREATMENT OF ALLERGIES ORTHO MCNEIL PHARM INC (US) 2008-07-30 EP disclosed
US-7265102-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2007-09-04 US disclosed
EP-1309592-B9 SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARM INC (US) 2007-02-28 EP disclosed
EP-1309592-B1 SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARM INC (US) 2006-04-26 EP disclosed
US-20050234102-A1 Substituted pyrazoles CAI HUI 2005-10-20 US disclosed
US-6951851-B2 Substituted pyrazoles CAI HUI 2005-10-04 US disclosed
US-6949540-B2 Substituted pyrazoles ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2005-09-27 US disclosed
US-6936603-B2 Substituted pyrazoles ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2005-08-30 US disclosed
US-20040044027-A1 Substituted pyrazoles CAI HUI (US) 2004-03-04 US disclosed
US-20030229075-A1 Substituted pyrazoles CAI HUI (US) 2003-12-11 US disclosed
US-20030225063-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2003-12-04 US disclosed
US-20030225062-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2003-12-04 US disclosed
US-6635633-B2 Substituted pyrazoles ORTHO-PHARMACEUTICAL, INC. 2003-10-21 US disclosed
US-6579896-B2 Immunology response; autoimmune disease ORTHO-MCNEIL PHARMACEUTICAL, INC. 2003-06-17 US disclosed
EP-1315492-A2 A METHOD FOR TREATING ALLERGIES USING SUBSTITUTED PYRAZOLES Ortho McNeil Pharmaceutical, Inc. (US) 2003-06-04 EP disclosed
EP-1309592-A2 SUBSTITUTED PYRAZOLES Ortho-McNeil Pharmaceutical, Inc. (US) 2003-05-14 EP disclosed
US-20020147189-A1 Method for treating allergies using substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2002-10-10 US disclosed
US-20020040019-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2002-04-04 US disclosed
WO-2002020013-A2 A METHOD FOR TREATING ALLERGIES USING SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2002-03-14 WO disclosed
WO-2002014317-A2 SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2002-02-21 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 (7 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-20030225062-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885
US-20030229075-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885
US-20020040019-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885
US-20040044027-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885
US-20030225063-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885
US-20020147189-A1 Method for treating allergies using substituted pyrazoles TSLP, IL33, HRH2 MAPT 3021/4885ALDH1A1 939/4885TSHR 3090/4885
US-20050234102-A1 Substituted pyrazoles CTSS, CTSZ, CTSV MAPT 3187/4885ALDH1A1 2313/4885TSHR 2617/4885

“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.