SCHEMBL16729403

SCHEMBL16729403

C[C@@H]1CCCc2c1cccc2C(F)(F)F

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PNMT P11086 1/20 0.41
GAA P10253 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
HTR2C P28335 6/20 0.39
FFAR1 O14842 5/20 0.38
CMA1 P23946 2/20 0.38
CHRNB2 P17787 1/20 0.37
CHRNA4 P43681 1/20 0.37
NOTUM Q6P988 1/20 0.37
HTR2B P41595 4/20 0.35
HTR2A P28223 3/20 0.35
TAS1R3 Q7RTX0 1/20 0.35
TAS1R1 Q7RTX1 1/20 0.35
TAS1R2 Q8TE23 1/20 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
SCHEMBL16790799 0.90 PNMT (0.42) PNMTGAATDP1HTR2CFFAR1
SCHEMBL16729634 0.90 PNMT (0.42) PNMTGAATDP1HTR2CFFAR1
SCHEMBL15335677 0.80 PNMT (0.47) PNMTGAATDP1HTR2CCMA1
SCHEMBL15335679 0.80 PNMT (0.47) PNMTGAATDP1HTR2CCMA1
SCHEMBL1508232 0.80 CYP11B1 (0.45) PNMTGAATDP1HTR2CFFAR1
SCHEMBL28163845 0.78 ALDH1A1 (0.35) GAATDP1HTR2C
SCHEMBL22143863 0.77 DRD2 (0.40) GAAHTR2CCHRNB2CHRNA4TAS1R3
SCHEMBL598145 0.77 ADRA2A (0.44) HTR2CTAS1R3TAS1R1TAS1R2
SCHEMBL29659736 0.77 ADRA2A (0.44) HTR2CTAS1R3TAS1R1TAS1R2
SCHEMBL27810142 0.76 PNMT (0.38) PNMTGAATDP1HTR2CFFAR1

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-9181245-B2 Substituted pyrido[1,2-a]pyrazines and substituted pyrido[1,2-a][1,4]diazepines for the treatment of (inter alia) Alzheimer's disease Janssen Pharmaceuticals, Inc. (US) 2015-11-10 US disclosed
US-20150141411-A1 SUBSTITUTED 3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE DERIVATIVES USEFUL FOR THE TREATMENT OF (INTER ALIA) ALZHEIMER'S DISEASE CELLZOME LIMITED (GB) 2015-05-21 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-20150141411-A1 SUBSTITUTED 3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE DERIVATIVES USEFUL FOR THE TREATMENT OF (INTER ALIA) ALZHEIMER'S DISEASE BACE1, PSEN1, BACE2 PNMT 3010/4885GAA 133/4885TDP1 460/4885

“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.