SCHEMBL3529035

SCHEMBL3529035

Brc1ccc2c(c1)CCN2Cc1c[nH]cn1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
ROCK1 Q13464 1/20 0.40
HTR2A P28223 2/20 0.36
HTR2C P28335 2/20 0.36
HTR2B P41595 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
NFKB1 P19838 1/20 0.36
HIF1A Q16665 1/20 0.36
MTNR1A P48039 1/20 0.36
MTNR1B P49286 1/20 0.36
TAAR1 Q96RJ0 1/20 0.36
TRPV1 Q8NER1 3/20 0.35
TRPM5 Q9NZQ8 1/20 0.34
ALDH1A1 P00352 2/20 0.33
HSD17B3 P37058 1/20 0.33
SLC22A12 Q96S37 1/20 0.33

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
SCHEMBL3531066 0.92 HDAC1 (0.46) HDAC1HDAC8HDAC6ROCK1TAAR1
SCHEMBL3528625 0.84 TRPV1 (0.42) HDAC1HDAC6ROCK1HTR2CHTR2B
SCHEMBL3529313 0.84 TRPV1 (0.49) HDAC1HDAC8HDAC6ROCK1HTR2A
SCHEMBL3530367 0.84 NOTUM (0.40) MTNR1AMTNR1BTAAR1TRPV1TRPM5
SCHEMBL3527250 0.81 HTR2A (0.36) HDAC1HDAC6HTR2AHTR2CHTR2B
SCHEMBL3527624 0.81 MTNR1A (0.43) HDAC1HDAC6HTR2CHTR2BMTNR1A
SCHEMBL30206854 0.81 ALDH1A1 (0.56) TAAR1TRPV1TRPM5ALDH1A1MEN1
SCHEMBL7246722 0.79 FNTA (0.33)
Hydrochloric Acid SCHEMBL7244896 0.78 FNTA (0.33)
SCHEMBL3528823 0.77 HDAC1 (0.39) HDAC1HDAC8HDAC6ROCK1HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7858652-B2 Substituted 4-imidazoles HOFFMANN-LA ROCHE INC. (US) 2010-12-28 US disclosed
EP-2084152-A2 SUBSTITUTED 4-IMIDAZOLES F. Hoffmann-Roche AG (CH) 2009-08-05 EP disclosed
US-20080139533-A1 SUBSTITUTED 4-IMIDAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2008-06-12 US disclosed
WO-2008058867-A2 SUBSTITUTED 4-IMIDAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2008-05-22 WO 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-20080139533-A1 SUBSTITUTED 4-IMIDAZOLES TAAR1, TAAR5, TACR1 HDAC1 1588/4885HDAC8 1489/4885HDAC6 2140/4885

“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.