SCHEMBL17898213

SCHEMBL17898213

Sc1nccc(C2CCCN(Cc3ccccc3)C2)n1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.53
CYP2D6 P10635 2/20 0.53
CYP1A2 P05177 2/20 0.53
CYP2C19 P33261 1/20 0.53
ALDH1A1 P00352 1/20 0.50
DRD2 P14416 2/20 0.49
DRD4 P21917 1/20 0.49
DRD3 P35462 1/20 0.49
PDE2A O00408 1/20 0.47
CYP2C9 P11712 2/20 0.47
HPGDS O60760 1/20 0.46
ROCK1 Q13464 4/20 0.45
KCNH2 Q12809 2/20 0.45
ROCK2 O75116 2/20 0.45
HTR2A P28223 1/20 0.45
HTR2C P28335 1/20 0.45
USP30 Q70CQ3 1/20 0.43
HTR1A P08908 1/20 0.43
CXCR4 P61073 1/20 0.43
HRH3 Q9Y5N1 1/20 0.43

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
SCHEMBL15538759 0.84 PDE2A (0.49) CYP2D6PDE2AHTR1A
SCHEMBL28011532 0.82 PDE2A (0.47) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL13490514 0.80 CYP3A4 (0.58) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL13490665 0.80 CYP3A4 (0.50) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL15537231 0.79 PDE2A (0.45) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL171619 0.77 PDE2A (0.55) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL13490502 0.74 PDE2A (0.49) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL13490598 0.73 CYP2D6 (0.51) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL28226193 0.73 CYP1A2 (0.66) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1
SCHEMBL30223483 0.73 PDE2A (0.44) CYP3A4CYP2D6CYP1A2CYP2C19ALDH1A1

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-10562883-B2 Heterocycles capable of modulating T-cell responses, and methods of using same NOGRA PHARMA LIMITED (IE) 2020-02-18 US disclosed
US-10208017-B2 Heterocycles capable of modulating T-cell responses, and methods of using same NOGRA PHARMA LIMITED (IE) 2019-02-19 US disclosed
US-20160194303-A1 HETEROCYCLES CAPABLE OF MODULATING T-CELL RESPONSES, AND METHODS OF USING SAME NOGRA PHARMA LIMITED (IE) 2016-07-07 US disclosed
US-20160194303-A1 HETEROCYCLES CAPABLE OF MODULATING T-CELL RESPONSES, AND METHODS OF USING SAME NOGRA PHARMA LIMITED (IE) 2016-07-07 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 (3 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-20160194303-A1 HETEROCYCLES CAPABLE OF MODULATING T-CELL RESPONSES, AND METHODS OF USING SAME ICOS, NFATC1, CD74 CYP3A4 1012/4885CYP2D6 558/4885CYP1A2 559/4885
US-10562883-B2 Heterocycles capable of modulating T-cell responses, and methods of using same ICOS, NFATC1, CD74 CYP3A4 1012/4885CYP2D6 558/4885CYP1A2 559/4885
US-10208017-B2 Heterocycles capable of modulating T-cell responses, and methods of using same ICOS, NFATC1, CD74 CYP3A4 1012/4885CYP2D6 558/4885CYP1A2 559/4885

“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.