SCHEMBL1668098

SCHEMBL1668098

CC(C)(C)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 2/20 0.53
AKR1C4 P17516 2/20 0.53
AKR1C3 P42330 2/20 0.53
AKR1C2 P52895 2/20 0.53
AKR1C1 Q04828 2/20 0.53
MAPK1 P28482 3/20 0.52
ALDH1A1 P00352 2/20 0.52
NPC1 O15118 1/20 0.52
GLA P06280 1/20 0.52
CASP3 P42574 1/20 0.52
HTT P42858 1/20 0.52
RAB9A P51151 1/20 0.52
SENP8 Q96LD8 1/20 0.52
SENP7 Q9BQF6 1/20 0.52
SENP6 Q9GZR1 1/20 0.52
EGFR P00533 7/20 0.48
WNK1 Q9H4A3 1/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
MAPT P10636 2/20 0.45
AKR1B10 O60218 1/20 0.45

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
SCHEMBL12415764 0.93 AKR1B1 (0.49) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL2192078 0.91 AKR1B1 (0.50) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL12591645 0.90 AKR1B1 (0.54) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL1668253 0.87 AKR1B1 (0.69) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL15984934 0.85 EGFR (0.55) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL10796852 0.84 EGFR (0.48) EGFRL3MBTL1MAPT
SCHEMBL8232378 0.83 AKR1B1 (0.57) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL12415846 0.83 EGFR (0.51) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL2653641 0.81 AKR1C3 (0.79) AKR1B1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL4063056 0.79 TDP1 (0.68) MAPK1ALDH1A1RAB9AEGFRWNK1

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
US-8278460-B2 Substituted benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2012-10-02 US disclosed
US-8278460-B2 Substituted benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2012-10-02 US disclosed
US-8278460-B2 Substituted benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2012-10-02 US disclosed
US-20110172280-A1 Substituted Benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
US-20110172280-A1 Substituted Benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
US-20110172280-A1 Substituted Benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
WO-2011047315-A1 SUBSITITUTED BENZIMIDAZOLES CONCERT PHARMACEUTICALS, INC. (US) 2011-04-21 WO disclosed
WO-2011047315-A1 SUBSITITUTED BENZIMIDAZOLES CONCERT PHARMACEUTICALS, INC. (US) 2011-04-21 WO disclosed
EP-0616807-B1 Benzimidazole useful in the treatment of central nervous system disorders NEUROSEARCH AS (DK) 1998-07-08 EP disclosed
US-5554632-A CENTRAL NERVOUS SYSTEM NEUROSEARCH A/S (DK) 1996-09-10 US disclosed
US-5554630-A TREATING ANXIETY, CONVULSIONS AND SLEEP DISORDERS IN LIVING ANIMALS BY MODULATION OF THE BENZODIAZEPINE RECEPTOR OF THE CENTRAL NERVOUS SYSTEM WITH 1-/3-HETEROCYCLYLPHENYL/-BENZIMIDAZOLES NEUROSEARCH A/S (DK) 1996-09-10 US disclosed
EP-0616807-A1 Benzimidazole useful in the treatment of central nervous system disorders NEUROSEARCH A/S (DK) 1994-09-28 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 (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-20110172280-A1 Substituted Benzimidazoles GABRA5, GABRB1, GABRA4 AKR1B1 338/4885AKR1C4 502/4885AKR1C3 385/4885

“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.