SCHEMBL5953091

SCHEMBL5953091

Cc1cc(N)c([N+](=O)[O-])cc1C(C)C

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.49
MAPT P10636 7/20 0.45
ALDH1A1 P00352 5/20 0.44
CYP3A4 P08684 4/20 0.44
RECQL P46063 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44
TDP1 Q9NUW8 5/20 0.43
MEN1 O00255 2/20 0.43
POLB P06746 2/20 0.43
KMT2A Q03164 2/20 0.43
ALOX15 P16050 1/20 0.43
MCL1 Q07820 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
LMNA P02545 1/20 0.41
PDK1 Q15118 1/20 0.39

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
SCHEMBL11059638 0.81 MAPT (0.47) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL11219818 0.81 TSHR (0.59) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL30578459 0.81 TSHR (0.59) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL348272 0.81 TSHR (0.59) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL9652342 0.79 TSHR (0.57) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL10673642 0.79 GPR35 (0.44) TSHRMAPTALDH1A1RECQLCYP1A2
SCHEMBL15927701 0.79 TDP1 (0.43) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL4095052 0.77 MAPT (0.49) TSHRMAPTALDH1A1CYP3A4CYP1A2
SCHEMBL28847480 0.76 MAPT (0.43) TSHRMAPTALDH1A1CYP3A4RECQL
SCHEMBL29947222 0.76 MAPT (0.43) TSHRMAPTALDH1A1CYP3A4RECQL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
US-8288425-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2012-10-16 US disclosed
US-8288425-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2012-10-16 US disclosed
US-20060014756-A1 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2006-01-19 US disclosed
US-6897208-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2005-05-24 US disclosed
EP-1441725-A1 BENZIMIDAZOLES AND ANALOGUES AND THEIR USE AS PROTEIN KINASES INHIBITORS Aventis Pharmaceuticals Inc. (US) 2004-08-04 EP disclosed
US-20040048868-A1 Benzimidazoles AVENTISUB LLC 2004-03-11 US disclosed
WO-2003035065-A1 BENZIMIDAZOLES AND ANALOGUES AND THEIR USE AS PROTEIN KINASES INHIBITORS AVENTIS PHARMACEUTICALS INC (US) 2003-05-01 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 (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-20060014756-A1 Benzimidazoles CDK9, BMX, SBK3 TSHR 3828/4885MAPT 3479/4885ALDH1A1 1389/4885
US-20130029980-A1 FLAVIN DERIVATIVES BLVRB, FLAD1, FDPS TSHR 3098/4885MAPT 4531/4885ALDH1A1 871/4885
US-20040048868-A1 Benzimidazoles CDK9, BMX, CDKN1A TSHR 4027/4885MAPT 4186/4885ALDH1A1 862/4885

“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.