SCHEMBL1777938

SCHEMBL1777938

CC(C)N1CCN[C@@H](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ADRB1 P08588 1/20 0.48
PKM P14618 2/20 0.48
SLC6A7 Q99884 1/20 0.48
CCR2 P41597 6/20 0.47
CCR5 P51681 2/20 0.46
KCNH2 Q12809 2/20 0.46
CA12 O43570 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
CA9 Q16790 1/20 0.45
OGA O60502 1/20 0.45
KDM4E B2RXH2 2/20 0.44
ALDH1A1 P00352 1/20 0.44
ACACB O00763 3/20 0.42
PARP1 P09874 1/20 0.42
HCRTR1 O43613 1/20 0.42
HCRTR2 O43614 1/20 0.42
HRH3 Q9Y5N1 1/20 0.40

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
SCHEMBL12603406 0.87 CCR2 (0.49) CCR2CCR5KCNH2
SCHEMBL1777729 0.79 HRH3 (0.59) KDM4EHRH3
SCHEMBL4650459 0.79 HRH3 (0.59) KDM4EHRH3
SCHEMBL1779272 0.78 CCR2 (0.51) CCR2CCR5KCNH2CA12CA2
SCHEMBL1943490 0.77 CCR2 (0.56) CCR2CCR5KCNH2HRH3
SCHEMBL4692908 0.76 HRH3 (0.55) KDM4EHRH3
SCHEMBL1942871 0.76 CCR2 (0.65) CCR2CCR5KCNH2CA12CA1
SCHEMBL13677029 0.76 OGA (0.65) ADRB1PKMSLC6A7CA12CA1
SCHEMBL1778248 0.76 KDM4E (0.54) CCR2CCR5KCNH2KDM4EALDH1A1
SCHEMBL1777543 0.75 SMN1; SMN2 (0.56) CCR2CCR5KCNH2ALDH1A1

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-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
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 ADRB1 226/4885PKM 2932/4885SLC6A7 596/4885

“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.