SCHEMBL4772773

SCHEMBL4772773

O=C(N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)F

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.61
LMNA P02545 3/20 0.58
SMN1; SMN2 Q16637 2/20 0.58
MAPT P10636 2/20 0.58
MAPK1 P28482 1/20 0.58
TDP1 Q9NUW8 1/20 0.58
SLC2A1 P11166 1/20 0.55
CCR3 P51677 1/20 0.48
ALDH1A1 P00352 1/20 0.48
FAAH O00519 1/20 0.47
MGLL Q99685 1/20 0.47
KCNJ1 P48048 1/20 0.46
DRD4 P21917 1/20 0.45

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
SCHEMBL7405856 0.81 HTT (0.52) HTTLMNASMN1; SMN2MAPTMAPK1
SCHEMBL18321550 0.81 CCR3 (0.49) SLC2A1CCR3FAAH
SCHEMBL4768006 0.81 CYP2C9 (0.64) LMNAFAAHMGLL
SCHEMBL18894205 0.81 LMNA (0.62) HTTLMNASMN1; SMN2MAPTMAPK1
SCHEMBL1476579 0.80 SLC18A3 (0.53) HTTLMNAMAPTALDH1A1FAAH
SCHEMBL4768774 0.80 CA12 (0.46) SLC2A1
SCHEMBL4773795 0.79 LMNA (0.61) HTTLMNASMN1; SMN2MAPTMAPK1
SCHEMBL21722822 0.79 SLC2A1 (0.59) HTTSLC2A1FAAHMGLL
SCHEMBL3455702 0.79 HTT (0.91) HTTLMNASMN1; SMN2MAPTMAPK1
SCHEMBL4768507 0.78 MGLL (0.48) CCR3MGLL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7348324-B2 Cyclic amine compounds as CCR5 antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-03-25 US disclosed
EP-1886994-A1 Cyclic amine compounds as CCR5 antagonists Takeda Pharmaceutical Company Limited (JP) 2008-02-13 EP disclosed
US-20030114443-A1 Cyclic amine compounds as CCR5 antagonists TOBIRA THERAPEUTICS, INC. 2003-06-19 US disclosed
US-6562978-B1 N-(3-(4-(4-(Aminocarbonyl)benzyl)-1-piperidinyl)propyl)-N-(3, 4-dichlorophenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide or a salt thereof for treatment of AIDS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-05-13 US disclosed
EP-1220842-A1 CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS Takeda Chemical Industries, Ltd. (JP) 2002-07-10 EP disclosed
WO-2001025200-A1 CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2001-04-12 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 (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-20030114443-A1 Cyclic amine compounds as CCR5 antagonists CCR5, CCR1, CCR3 HTT 2933/4885LMNA 3240/4885SMN1; SMN2 3833/4885

“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.