SCHEMBL2189138

SCHEMBL2189138

[2H]C([2H])([2H])C(c1ccc(N)c([N+](=O)[O-])c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.54
TDP1 Q9NUW8 5/20 0.53
ALDH1A1 P00352 5/20 0.53
MAPT P10636 3/20 0.53
MEN1 O00255 2/20 0.53
POLB P06746 2/20 0.53
KMT2A Q03164 2/20 0.53
CYP3A4 P08684 2/20 0.53
ALOX15 P16050 1/20 0.53
PKM P14618 1/20 0.46
LMNA P02545 2/20 0.46
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
ADRB2 P07550 1/20 0.41
NPC1 O15118 1/20 0.40
GLA P06280 1/20 0.40
MAPK1 P28482 1/20 0.40
CASP3 P42574 1/20 0.40
HTT P42858 1/20 0.40

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
SCHEMBL12415749 0.95 TSHR (0.53) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL618684 0.88 TSHR (0.59) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL30807893 0.84 TDP1 (0.62) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL9387590 0.81 TSHR (0.59) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL9913609 0.78 TSHR (0.51) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL10444942 0.77 TDP1 (0.58) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL30515345 0.77 ALDH1A1 (0.64) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL204956 0.77 ALDH1A1 (0.64) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL15157099 0.75 TSHR (0.53) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL9390866 0.75 TDP1 (0.55) TSHRTDP1ALDH1A1MAPTMEN1

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 2 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-20110172280-A1 Substituted Benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2011-07-14 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-20110172280-A1 Substituted Benzimidazoles GABRA5, GABRB1, GABRA4 TSHR 1444/4885TDP1 3396/4885ALDH1A1 151/4885

“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.