SCHEMBL3878699

SCHEMBL3878699

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

nearest known ligand 0.63

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 3/20 0.54
DRD4 P21917 3/20 0.54
DRD3 P35462 3/20 0.54
CYP2D6 P10635 1/20 0.54
KCNH2 Q12809 1/20 0.53
HTR7 P34969 1/20 0.53
SIGMAR1 Q99720 1/20 0.51
KDM4E B2RXH2 1/20 0.50
MEN1 O00255 1/20 0.50
MAPT P10636 1/20 0.50
KMT2A Q03164 1/20 0.50

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
SCHEMBL3187986 1.00 DRD2 (0.54) DRD2DRD4DRD3CYP2D6KCNH2
SCHEMBL31232720 0.91 HTR7 (0.56) DRD2DRD4DRD3HTR7SIGMAR1
Hydrochloric Acid SCHEMBL31232759 0.90 HTR7 (0.58) DRD2DRD4DRD3HTR7KDM4E
SCHEMBL2635271 0.88 DRD2 (0.55) DRD2DRD4DRD3KCNH2HTR7
SCHEMBL3187979 0.85 DRD2 (0.57) DRD2DRD4DRD3HTR7
SCHEMBL13922044 0.84 KCNH2 (0.53) DRD2DRD4DRD3KCNH2HTR7
SCHEMBL3187195 0.84 SIRT6 (0.59) CYP2D6MAPTKMT2A
SCHEMBL520396 0.83 HTR7 (0.56) DRD2DRD4DRD3HTR7KDM4E
SCHEMBL14220881 0.80 HTR7 (0.54) DRD2DRD4DRD3HTR7KDM4E
SCHEMBL1126076 0.80 MAPT (0.60) HTR7KDM4EMEN1MAPTKMT2A

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 14 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
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
US-20040220192-A1 Arylpiperazinyl compounds EPIX DELAWARE, INC. 2004-11-04 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 (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.