SCHEMBL690773

SCHEMBL690773

CCC(C)c1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.45
TPMT P51580 1/20 0.42
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
HTT P42858 1/20 0.40
ALDH1A1 P00352 4/20 0.40
CYP3A4 P08684 2/20 0.40
CYP2C19 P33261 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TSHR P16473 1/20 0.39
POLB P06746 1/20 0.37
TUBB4A P04350 1/20 0.36
TUBB P07437 1/20 0.36
TUBA3C P0DPH7 1/20 0.36
TUBA1B P68363 1/20 0.36
TUBA4A P68366 1/20 0.36
TUBB4B P68371 1/20 0.36
TUBB3 Q13509 1/20 0.36

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
SCHEMBL689130 0.82 TPMT (0.46) TDP1TPMTMEN1KMT2AALDH1A1
SCHEMBL19425423 0.80 TUBB4A (0.49) TDP1MEN1KMT2AHTTALDH1A1
SCHEMBL11875864 0.79 POLB (0.42) TDP1MEN1KMT2AHTTALDH1A1
SCHEMBL2470437 0.79 GPR35 (0.53) TDP1MEN1KMT2AALDH1A1CYP1A2
SCHEMBL10976006 0.79 VCAM1 (0.44) TDP1MEN1KMT2AHTTALDH1A1
SCHEMBL10980182 0.78 TDP1 (0.67) TDP1TPMTMEN1KMT2AHTT
SCHEMBL27590317 0.76 TPMT (0.43) TDP1TPMTHTTCYP3A4CYP2C19
SCHEMBL690288 0.75 FBP1 (0.48) TDP1TPMTMEN1KMT2AALDH1A1
SCHEMBL9177084 0.74 TDP1 (0.40) TDP1MEN1KMT2AHTTALDH1A1
SCHEMBL11650000 0.74 TDP1 (0.49) TDP1MEN1KMT2AHTTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2323980-B1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2012-02-29 EP disclosed
US-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 US disclosed
US-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 US disclosed
EP-2323980-A1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim International GmbH (DE) 2011-05-25 EP disclosed
WO-2010026096-A1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed
US-4537999-A REACTION OF DINITROANISOLES WITH AN ALCOHOL IN PRESENCE OF AN ALKALINE COMPOUND CHISSO CORPORATION (JP) 1985-08-27 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 (1 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-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases MAPKAPK2, MAPKAPK5, MAPK7 TDP1 2516/4885TPMT 2049/4885MEN1 4674/4885

“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.