SCHEMBL13137780

SCHEMBL13137780

CC(C)(C)NCCN1CCCC(O)C1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.41
▸ HTT P42858 2/20 0.41
▸ HTR1A P08908 1/20 0.41
▸ GAA P10253 1/20 0.41
▸ XBP1 P17861 1/20 0.41
▸ MAPK1 P28482 1/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ CACNA1H O95180 3/20 0.38
▸ KDM4E B2RXH2 3/20 0.37
▸ CYP2D6 P10635 2/20 0.36
▸ KCNH2 Q12809 2/20 0.36
▸ HRH2 P25021 1/20 0.36
▸ HRH1 P35367 1/20 0.36
▸ HRH3 Q9Y5N1 1/20 0.36
▸ POLB P06746 2/20 0.35
▸ TSHR P16473 1/20 0.35
▸ HPGD P15428 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ CARM1 Q86X55 2/20 0.35
▸ PRMT6 Q96LA8 2/20 0.35

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
SCHEMBL18159704 0.90 CACNA1H (0.40) ALDH1A1GAACACNA1HKDM4ECYP2D6
SCHEMBL17886536 0.81 HRH3 (0.42) ALDH1A1GAAKDM4EHRH3HPGD
SCHEMBL13178541 0.81 HTR1A (0.42) ALDH1A1HTTHTR1AGAAXBP1
SCHEMBL17886535 0.81 HRH3 (0.42) ALDH1A1GAAKDM4EHRH3HPGD
SCHEMBL17886875 0.81 HRH3 (0.42) ALDH1A1GAAKDM4EHRH3HPGD
SCHEMBL12257642 0.80 PDCD1 (0.39) ALDH1A1HTR1AGAACACNA1HKDM4E
SCHEMBL12257621 0.80 PDCD1 (0.39) ALDH1A1HTR1AGAACACNA1HKDM4E
SCHEMBL13137778 0.79 CACNA1H (0.44) ALDH1A1GAACACNA1HKDM4ECARM1
SCHEMBL20998479 0.78 CACNA1H (0.34) CACNA1HCYP2D6KCNH2HRH1POLB
SCHEMBL10032112 0.77 ALDH1A1 (0.44) ALDH1A1HTTHTR1AGAAXBP1

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-20100222319-A1 NICOTINAMIDE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2010-09-02 — — US disclosed
WO-2009074749-A2 NICOTINAMIDE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2009-06-18 — — 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-20100222319-A1 NICOTINAMIDE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF NNT, NAMPT, NQO1 ALDH1A1 380/4885HTT 2725/4885HTR1A 3829/4885

“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.

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