SCHEMBL1670561

SCHEMBL1670561

N=C1NCCN1c1ccc2c(c1)OCC(=O)N2

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DRD4 P21917 12/20 0.47
DRD3 P35462 10/20 0.47
DRD2 P14416 10/20 0.47
HTR1A P08908 1/20 0.46
CHRM5 P08912 1/20 0.46
ADRA2A P08913 1/20 0.46
ADRA2B P18089 1/20 0.46
HTR2A P28223 1/20 0.46
ADRA1B P35368 1/20 0.46
TMEM97 Q5BJF2 1/20 0.46
SIGMAR1 Q99720 1/20 0.46
ALDH1A1 P00352 1/20 0.44
KMT2A Q03164 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
CYP11B1 P15538 1/20 0.43
CYP11B2 P19099 1/20 0.43
DYRK1A Q13627 1/20 0.42
USP30 Q70CQ3 1/20 0.41
NR3C2 P08235 2/20 0.41

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
SCHEMBL1672785 0.90 ALDH1A1 (0.56) DRD4DRD3DRD2ALDH1A1KMT2A
SCHEMBL8302741 0.78 TP53 (0.46) DRD4DRD3DRD2ALDH1A1KMT2A
SCHEMBL8306454 0.78 MMP12 (0.38) ALDH1A1KMT2ASMN1; SMN2NPSR1CYP11B1
SCHEMBL8301735 0.78 MMP12 (0.38) ALDH1A1KMT2ASMN1; SMN2NPSR1CYP11B1
SCHEMBL8303991 0.78 MAPT (0.48) DRD4DRD3DRD2KMT2ANR3C2
Bromide SCHEMBL8305153 0.77 MAPT (0.37) DRD4DRD3DRD2ALDH1A1KMT2A
SCHEMBL8303332 0.76 PARP1 (0.45) DRD4DRD3DRD2ALDH1A1KMT2A
SCHEMBL8307617 0.76 PARP1 (0.45) DRD4DRD3DRD2HTR1AALDH1A1
SCHEMBL8303858 0.75 CYP11B2 (0.47) HTR1ACYP11B1CYP11B2
SCHEMBL8304614 0.73 PARP1 (0.35) DRD4DRD3DRD2HTR1AHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3584237-B1 ALPHA ADRENERGIC RECEPTOR MODULATORS ALLERGAN INC (US) 2020-12-09 EP disclosed
EP-2486009-B1 2H-PYRROL-5-AMINE DERIVATIVES AS ALPHA ADRENERGIC RECEPTOR MODULATORS ALLERGAN INC (US) 2019-08-21 EP disclosed
US-20150209351-A1 Alpha Adrenergic Receptor Modulators ALLERGAN, INC. 2015-07-30 US disclosed
US-9040532-B2 Alpha adrenergic receptor modulators ALLERGAN, INC. (US) 2015-05-26 US disclosed
US-20120208821-A1 ALPHA ADRENERGIC RECEPTOR MODULATORS ALLERGAN, INC (US) 2012-08-16 US disclosed
EP-2486009-A1 2H-PYRROL-5-AMINE DERIVATIVES AS ALPHA ADRENERGIC RECEPTOR MODULATORS Allergan, Inc. (US) 2012-08-15 EP disclosed
WO-2011044229-A1 2H-PYRROL-5-AMINE DERIVATIVES AS ALPHA ADRENERGIC RECEPTOR MODULATORS ALLERGAN, INC. (US) 2011-04-14 WO disclosed
EP-0548254-B1 6- OR 7-(IMIDAZOLIDIN-2-YLIDENEAMINO)-1,4-BENZOXAZINES AS ALPHA ADRENERGIC AGENTS ALLERGAN INC (US) 1999-06-02 EP disclosed
EP-0548254-A1 6- or 7- (2-IMINO-2-IMIDAZOLIDINE)-1,4-BENZOXAZINES AS ALPHA ADRENERGIC AGENTS ALLERGAN, INC. (US) 1993-06-30 EP disclosed
WO-1992004345-A1 6- or 7- (2-IMINO-2-IMIDAZOLIDINE)-1,4-BENZOXAZINES AS ALPHA ADRENERGIC AGENTS ALLERGAN, INC. (US) 1992-03-19 WO disclosed
US-5091528-A Antiglaucoma, antidiarrhea agents, diuretics, vasoconstrictors ALLERGAN, INC. (US) 1992-02-25 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-20150209351-A1 Alpha Adrenergic Receptor Modulators ADRB1, ADRB2, ADRA2C DRD4 735/4885DRD3 475/4885DRD2 327/4885
US-20120208821-A1 ALPHA ADRENERGIC RECEPTOR MODULATORS ADRB1, ADRB2, ADRA2C DRD4 735/4885DRD3 475/4885DRD2 327/4885

“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.