SCHEMBL15906802

SCHEMBL15906802

CC(C)c1nc(N2CCNCC2)c(C#N)cc1Br

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.52
ALDH1A1 P00352 8/20 0.43
KDM4E B2RXH2 8/20 0.42
HPGD P15428 4/20 0.42
HSD17B10 Q99714 4/20 0.42
NPSR1 Q6W5P4 3/20 0.42
MAPK1 P28482 3/20 0.42
HTT P42858 2/20 0.42
ATM Q13315 2/20 0.42
POLB P06746 1/20 0.42
GAA P10253 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
TDP1 Q9NUW8 2/20 0.42
TSHR P16473 3/20 0.39
LMNA P02545 2/20 0.39
CTSL P07711 1/20 0.39
CTSB P07858 1/20 0.39
CTSS P25774 1/20 0.39
CTSK P43235 1/20 0.39
KCNH2 Q12809 1/20 0.39

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
SCHEMBL14318172 0.84 TAAR1 (0.37) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL14250405 0.84 TAAR1 (0.37) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL15906807 0.80 TAAR1 (0.46) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL23571108 0.78 TAAR1 (0.55) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL15906804 0.77 TAAR1 (0.48) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL21561037 0.77 TAAR1 (0.64) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL23571107 0.74 TAAR1 (0.47) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL14250909 0.70 HTT (0.34) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL1735639 0.70 HRH4 (0.57) TAAR1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL24970930 0.69 TAAR1 (0.57) TAAR1ALDH1A1KDM4EHPGDHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9856279-B2 Therapeutically active compositions and their methods of use AGIOS PHARMACEUTICALS, INC. (US) 2018-01-02 US disclosed
US-20160229876-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2016-08-11 US disclosed
US-20140213580-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE AGIOS PHARMACEUTICALS, INC (US) 2014-07-31 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-20140213580-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE RNASE1, TP53, MCL1 TAAR1 4861/4885ALDH1A1 1041/4885KDM4E 3914/4885
US-20160229876-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE MCL1, TP53, MMP8 TAAR1 4820/4885ALDH1A1 1551/4885KDM4E 3923/4885

“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.