SCHEMBL1778044

SCHEMBL1778044

CCN1CCCC(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.61
HTR7 P34969 2/20 0.53
HTR1A P08908 1/20 0.53
ALDH1A1 P00352 2/20 0.53
KDM4E B2RXH2 2/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2C19 P33261 1/20 0.53
ATM Q13315 1/20 0.53
SIGMAR1 Q99720 1/20 0.49
POLB P06746 2/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
DRD2 P14416 1/20 0.47
DRD3 P35462 1/20 0.47
SMO Q99835 1/20 0.47

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
SCHEMBL1778042 1.00 NPSR1 (0.61) NPSR1HTR7HTR1AALDH1A1KDM4E
SCHEMBL26706275 0.86 NPSR1 (0.72) NPSR1HTR7HTR1AALDH1A1KDM4E
SCHEMBL26706262 0.85 NPSR1 (0.70) NPSR1HTR7HTR1AALDH1A1KDM4E
SCHEMBL13648724 0.83 NPSR1 (0.75) NPSR1HTR7HTR1AALDH1A1KDM4E
Hydrochloric Acid SCHEMBL10995121 0.82 NPSR1 (0.73) NPSR1HTR7HTR1AALDH1A1KDM4E
Hydrochloric Acid SCHEMBL10988547 0.82 NPSR1 (0.73) NPSR1HTR7HTR1AALDH1A1KDM4E
SCHEMBL6926448 0.82 SIGMAR1 (0.64) NPSR1HTR7HTR1AALDH1A1KDM4E
Oxalic Acid SCHEMBL10993447 0.79 NPSR1 (0.66) NPSR1ALDH1A1KDM4EMEN1KMT2A
SCHEMBL1777975 0.79 POLB (0.72) NPSR1ALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL19314077 0.77 NOTUM (0.53) NPSR1ALDH1A1MEN1KMT2ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7943768-B2 Piperazine compounds useful as antagonists of C-C chemokines (Ccr2b and CcrS) for the treatment of inflammatory diseases ASTRAZENECA AB (SE) 2011-05-17 US disclosed
US-7943768-B2 Piperazine compounds useful as antagonists of C-C chemokines (Ccr2b and CcrS) for the treatment of inflammatory diseases ASTRAZENECA AB (SE) 2011-05-17 US disclosed
US-7943768-B2 Piperazine compounds useful as antagonists of C-C chemokines (Ccr2b and CcrS) for the treatment of inflammatory diseases ASTRAZENECA AB (SE) 2011-05-17 US disclosed
CN-101384582-A Piperazine compounds useful as antagonists of C-C chemokines (CCR2B and CCR5) for the treatment of inflammatory diseases ASTRAZENECA AB (SE) 2009-03-11 CN disclosed
US-20080287453-A1 Piperazine Compounds Useful as Antagonists of C-C Chemokines (Ccr2b and Ccr5) for the Treatment of Inflammatory Diseases ASTRAZENECA AB (SE) 2008-11-20 US disclosed
US-20080287453-A1 Piperazine Compounds Useful as Antagonists of C-C Chemokines (Ccr2b and Ccr5) for the Treatment of Inflammatory Diseases ASTRAZENECA AB (SE) 2008-11-20 US disclosed
US-20080287453-A1 Piperazine Compounds Useful as Antagonists of C-C Chemokines (Ccr2b and Ccr5) for the Treatment of Inflammatory Diseases ASTRAZENECA AB (SE) 2008-11-20 US disclosed
EP-1966187-A1 PIPERAZINE COMPOUNDS USEFUL AS ANTAGONISTS OF C-C CHEMOKINES (CCR2B AND CCR5) FOR THE TREATMENT OF INFLAMMATORY DISEASES AstraZeneca AB (SE) 2008-09-10 EP disclosed
WO-2007071952-A1 PIPERAZINE COMPOUNDS USEFUL AS ANTAGONISTS OF C-C CHEMOKINES (CCR2B AND CCR5) FOR THE TREATMENT OF INFLAMMATORY DISEASES ASTRAZENECA AB (SE) 2007-06-28 WO disclosed
WO-2007071952-A1 PIPERAZINE COMPOUNDS USEFUL AS ANTAGONISTS OF C-C CHEMOKINES (CCR2B AND CCR5) FOR THE TREATMENT OF INFLAMMATORY DISEASES ASTRAZENECA AB (SE) 2007-06-28 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-20080287453-A1 Piperazine Compounds Useful as Antagonists of C-C Chemokines (Ccr2b and Ccr5) for the Treatment of Inflammatory Diseases CCR2, CCR5, CCL2 NPSR1 123/4885HTR7 811/4885HTR1A 934/4885

“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.