SCHEMBL4609182

SCHEMBL4609182

Nc1nnc(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.62
HTR1A P08908 5/20 0.56
ALDH1A1 P00352 1/20 0.56
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2D6 P10635 1/20 0.56
MAPT P10636 1/20 0.56
TSHR P16473 1/20 0.56
NFKB1 P19838 1/20 0.56
MAPK1 P28482 1/20 0.56
CYP2C19 P33261 1/20 0.56
THPO P40225 1/20 0.56
MTOR P42345 1/20 0.56
BLM P54132 1/20 0.56
PMP22 Q01453 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
HTR2C P28335 1/20 0.55
HTR7 P34969 6/20 0.53
DRD2 P14416 2/20 0.53

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
Hydrochloric Acid SCHEMBL7318524 0.91 HTR1A (0.62) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL7327180 0.81 SIGMAR1 (0.57) SIGMAR1HTR1ACYP2D6HTR2CHTR7
SCHEMBL4928965 0.80 SIGMAR1 (0.62) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
SCHEMBL11465528 0.78 SIGMAR1 (0.76) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL7321381 0.78 SIGMAR1 (0.56) SIGMAR1HTR1ACYP2D6HTR2CHTR7
Hydrochloric Acid SCHEMBL7323720 0.78 HTR1A (0.53) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
SCHEMBL3209307 0.78 SIGMAR1 (0.71) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
SCHEMBL10520491 0.77 SIGMAR1 (0.56) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
SCHEMBL9378627 0.77 SIGMAR1 (1.00) SIGMAR1HTR1AALDH1A1CYP1A2CYP3A4
SCHEMBL8129982 0.77 SIGMAR1 (0.70) SIGMAR1HTR1AHTR7DRD2HTR2A

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
EP-1272187-B1 DOPAMINE-D3 RECEPTOR LIGANDS FOR THE TREATMENT OF ADDICTION ABBOTT GMBH & CO KG (DE) 2008-07-30 EP claimed
EP-1272187-B1 DOPAMINE-D3 RECEPTOR LIGANDS FOR THE TREATMENT OF ADDICTION ABBOTT GMBH & CO KG (DE) 2008-07-30 EP disclosed
US-20030087917-A1 Use of dopamine-d3 receptor ligands for the treatment of diseases of the central nervous system ABBVIE DEUTSCHLAND GMBH & CO KG (DE) 2003-05-08 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 (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-20030087917-A1 Use of dopamine-d3 receptor ligands for the treatment of diseases of the central nervous system DRD3, DRD2, OPRD1 SIGMAR1 102/4885HTR1A 111/4885ALDH1A1 1176/4885

“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.