SCHEMBL3872005

SCHEMBL3872005

CC(C)(C)OC(=O)NCCCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1

nearest known ligand 0.59

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 14/20 0.59
DRD4 P21917 3/20 0.56
DRD3 P35462 2/20 0.53
POLB P06746 1/20 0.53
HTR1A P08908 1/20 0.50
HTR2A P28223 1/20 0.50
HTR7 P34969 1/20 0.50
HTR6 P50406 1/20 0.50
ADRA1D P25100 1/20 0.49
ADRA1A P35348 1/20 0.49
ADRA1B P35368 1/20 0.49

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
SCHEMBL13922045 0.82 HTR7 (0.51) DRD2DRD4DRD3POLBHTR7
SCHEMBL13922044 0.81 KCNH2 (0.53) DRD2DRD4DRD3POLBHTR7
SCHEMBL30741691 0.81 DRD2 (0.56) DRD2POLB
SCHEMBL4822596 0.81 ALDH1A1 (0.61) DRD2DRD4DRD3HTR1A
SCHEMBL5783473 0.79 ENPP2 (0.51) DRD2DRD3POLB
SCHEMBL27225075 0.77 DRD2 (0.62) DRD2DRD3HTR1AHTR2A
SCHEMBL30883414 0.77 DRD2 (0.62) DRD2DRD3HTR1AHTR2A
SCHEMBL18294558 0.77 DRD2 (0.49) DRD2POLB
SCHEMBL27036802 0.77 DRD2 (0.54) DRD2
SCHEMBL4823574 0.77 ALDH1A1 (0.55) DRD2DRD4DRD3HTR1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7491727-B2 Good selectivity, high affinity, metabolically stable 5-HT receptor modulators with good bioavailability, CNS penetration, and good pharmacokinetic; antiserotonine agents; central nervous system disorders; anxiolytic agents; attention deficit disorders; strokes; headaches EPIX DELAWARE, INC. (US) 2009-02-17 US disclosed
US-7491727-B2 Good selectivity, high affinity, metabolically stable 5-HT receptor modulators with good bioavailability, CNS penetration, and good pharmacokinetic; antiserotonine agents; central nervous system disorders; anxiolytic agents; attention deficit disorders; strokes; headaches EPIX DELAWARE, INC. (US) 2009-02-17 US disclosed
US-7491727-B2 Good selectivity, high affinity, metabolically stable 5-HT receptor modulators with good bioavailability, CNS penetration, and good pharmacokinetic; antiserotonine agents; central nervous system disorders; anxiolytic agents; attention deficit disorders; strokes; headaches EPIX DELAWARE, INC. (US) 2009-02-17 US disclosed
US-7488731-B2 Arylpiperazinyl compounds EPIX DELAWARE, INC. (US) 2009-02-10 US disclosed
US-7488731-B2 Arylpiperazinyl compounds EPIX DELAWARE, INC. (US) 2009-02-10 US disclosed
US-7488731-B2 Arylpiperazinyl compounds EPIX DELAWARE, INC. (US) 2009-02-10 US disclosed
US-20080027066-A1 Arylpiperazinyl Compounds EPIX DELAWARE, INC. 2008-01-31 US disclosed
US-20080027066-A1 Arylpiperazinyl Compounds EPIX DELAWARE, INC. 2008-01-31 US disclosed
US-20080027066-A1 Arylpiperazinyl Compounds EPIX DELAWARE, INC. 2008-01-31 US disclosed
EP-1592425-A4 NEW ARYLPIPERAZINYL COMPOUNDS EPIX DELAWARE INC (US) 2007-01-24 EP disclosed
US-20070004742-A1 Arylpiperazinyl compounds EPIX DELAWARE, INC. 2007-01-04 US disclosed
US-20070004742-A1 Arylpiperazinyl compounds EPIX DELAWARE, INC. 2007-01-04 US disclosed
US-20070004742-A1 Arylpiperazinyl compounds EPIX DELAWARE, INC. 2007-01-04 US disclosed
US-7153858-B2 Arylpiperazinyl compounds EPIX DELAWARE, INC. (US) 2006-12-26 US disclosed
EP-1592425-A2 NEW ARYLPIPERAZINYL COMPOUNDS Predix Pharmaceuticals Holdings, Inc. (US) 2005-11-09 EP disclosed
WO-2004069794-A9 NEW ARYLPIPERAZINYL COMPOUNDS PREDIX PHARMACEUTICALS HOLDING (US) 2004-12-09 WO disclosed
US-20040220192-A1 Arylpiperazinyl compounds EPIX DELAWARE, INC. 2004-11-04 US disclosed
WO-2004069794-A2 NEW ARYLPIPERAZINYL COMPOUNDS PREDIX PHARMACEUTICALS HOLDINGS, INC. (US) 2004-08-19 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 (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-20080027066-A1 Arylpiperazinyl Compounds HTR5A, HTR1A, HTR2A DRD2 195/4885DRD4 355/4885DRD3 387/4885
US-20070004742-A1 Arylpiperazinyl compounds HTR5A, HTR1A, HTR2A DRD2 195/4885DRD4 355/4885DRD3 387/4885
US-20040220192-A1 Arylpiperazinyl compounds HTR5A, HTR1A, HTR2A DRD2 195/4885DRD4 355/4885DRD3 387/4885

“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.