SCHEMBL95444

SCHEMBL95444

[2H]C1([2H])CCC([2H])([2H])N1Cc1nc2ccccc2n1Cc1ccc(C)cc1

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.64
KMT2A Q03164 3/20 0.64
LMNA P02545 2/20 0.64
MAPT P10636 2/20 0.64
TP53 P04637 2/20 0.64
HTT P42858 1/20 0.64
SMN1; SMN2 Q16637 1/20 0.64
CYP1A2 P05177 2/20 0.62
CYP2D6 P10635 2/20 0.62
CYP2C9 P11712 2/20 0.62
CYP2C19 P33261 2/20 0.62
ALDH1A1 P00352 1/20 0.62
HIF1A Q16665 2/20 0.62
TDP1 Q9NUW8 2/20 0.62
NR1I2 O75469 1/20 0.62
ABCB11 O95342 1/20 0.62
ESR1 P03372 1/20 0.62
PGR P06401 1/20 0.62
CYP3A4 P08684 1/20 0.62
PKM P14618 1/20 0.62

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
SCHEMBL95199 0.92 MEN1 (0.64) MEN1KMT2ALMNAMAPTTP53
Clemizole SCHEMBL95431 0.88 HIF1A (0.79) MEN1KMT2ALMNAMAPTCYP1A2
SCHEMBL13144806 0.88 CYP1A2 (0.80) MEN1KMT2ALMNAMAPTCYP1A2
SCHEMBL95517 0.87 MEN1 (0.66) MEN1KMT2ALMNAMAPTTP53
SCHEMBL94942 0.82 MEN1 (0.63) MEN1KMT2ALMNAMAPTTP53
SCHEMBL94945 0.82 MEN1 (0.52) MEN1KMT2ALMNAMAPTTP53
Clemizole SCHEMBL3737473 0.82 HIF1A (0.86) MEN1KMT2ALMNAMAPTCYP1A2
SCHEMBL95200 0.82 MEN1 (0.62) MEN1KMT2ALMNAMAPTTP53
SCHEMBL13559762 0.82 MEN1 (0.58) MEN1KMT2ALMNAMAPTTP53
SCHEMBL13559761 0.82 MEN1 (0.58) MEN1KMT2ALMNAMAPTTP53

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-20120058085-A1 Deuterium Modified Benzimidazoles CONCERT PHARMACEUTICALS, INC. 2012-03-08 US disclosed
US-20100284970-A1 BENZIMIDAZOLE MODULATORS OF H1 RECEPTOR AND/OR NS4B PROTEIN AUSPEX PHARMACEUTICALS, INC. (US) 2010-11-11 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 (2 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-20120058085-A1 Deuterium Modified Benzimidazoles POLRMT, EIF2AK2, DUT MEN1 4528/4885KMT2A 1259/4885LMNA 2365/4885
US-20100284970-A1 BENZIMIDAZOLE MODULATORS OF H1 RECEPTOR AND/OR NS4B PROTEIN HRH4, H1-4, HRH3 MEN1 4539/4885KMT2A 278/4885LMNA 3942/4885

“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.