SCHEMBL744261

SCHEMBL744261

CC(C)(C)OC(=O)N1CCCC(Nc2ccccc2[N+](=O)[O-])C1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
USP30 Q70CQ3 3/20 0.54
MAPK1 P28482 1/20 0.45
BRD4 O60885 2/20 0.44
ALDH1A1 P00352 2/20 0.44
LMNA P02545 1/20 0.44
MAPT P10636 1/20 0.44
HDAC4 P56524 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
GAA P10253 1/20 0.43
PARP1 P09874 1/20 0.43
BTK Q06187 2/20 0.43
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
ACKR3 P25106 1/20 0.42

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
SCHEMBL744262 1.00 USP30 (0.54) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL18928570 0.94 BRD4 (0.49) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL28563880 0.94 BRD4 (0.49) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL16657349 0.89 ALDH1A1 (0.46) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL3998307 0.87 ALDH1A1 (0.54) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL30273843 0.87 ALDH1A1 (0.54) USP30MAPK1BRD4ALDH1A1LMNA
SCHEMBL16896124 0.87 USP30 (0.49) USP30BRD4ALDH1A1LMNAMAPT
SCHEMBL16791245 0.87 USP30 (0.49) USP30BRD4ALDH1A1LMNAMAPT
SCHEMBL25273382 0.86 FPR2 (0.47) USP30MAPK1ALDH1A1LMNAMAPT
SCHEMBL31437323 0.86 MEN1 (0.56) USP30ALDH1A1LMNAMAPTHDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2890691-B1 BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS PRINCIPIA BIOPHARMA INC (US) 2018-04-25 EP disclosed
US-9932329-B2 Benzimidazole derivatives as RLK and ITK inhibitors PRINCIPIA BIOPHARMA, INC. (US) 2018-04-03 US disclosed
US-9573958-B2 Benzimidazole derivatives as ITK inhibitors PRINCIPIA BIOPHARMA, INC. (US) 2017-02-21 US disclosed
US-20160368908-A1 BENZIMIDAZOLE DERIVATIVES AS RLK AND ITK INHIBITORS PRINCIPIA BIOPHARMA, INC. 2016-12-22 US disclosed
US-20150225412-A1 BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS PRINCIPIA BIOPHARMA INC. 2015-08-13 US disclosed
EP-2890691-A1 BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS Principia Biopharma Inc. (US) 2015-07-08 EP disclosed
WO-2014036016-A1 BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS PRINCIPIA BIOPHARMA INC. (US) 2014-03-06 WO disclosed
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed
US-6946477-B2 3-Substituted piperidines comprising urea functionality, and methods of use thereof SEPRACOR INC. (US) 2005-09-20 US disclosed
US-20030114436-A1 3-substituted piperidines comprising urea functionality, and methods of use thereof AQUILA BRIAN M (US) 2003-06-19 US disclosed
US-6476050-B2 ANALGESICS; LIGANDS FOR VARIOUS CELLULAR RECEPTORS, INCLUDING OPIOID RECEPTORS, OTHER G-PROTEIN-COUPLED RECEPTORS AND ION CHANNELS SEPRACOR, INC. 2002-11-05 US disclosed
US-20010056090-A1 3-substituted piperidines comprising urea functionality, and methods of use thereof SEPRACOR INC. 2001-12-27 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 (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-20150225412-A1 BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS BMX, ITK, BLK USP30 3378/4885MAPK1 647/4885BRD4 67/4885
US-20160368908-A1 BENZIMIDAZOLE DERIVATIVES AS RLK AND ITK INHIBITORS ITK, BLK, LMTK2 USP30 2226/4885MAPK1 2110/4885BRD4 846/4885
US-20010056090-A1 3-substituted piperidines comprising urea functionality, and methods of use thereof OPRM1, OPRL1, OPRK1 USP30 568/4885MAPK1 3199/4885BRD4 1307/4885
US-20030114436-A1 3-substituted piperidines comprising urea functionality, and methods of use thereof OPRM1, OPRL1, OPRK1 USP30 568/4885MAPK1 3199/4885BRD4 1307/4885

“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.