SCHEMBL622326

SCHEMBL622326

CC(C)Oc1cc(N2CCN(C(=O)c3cc(-c4ccccc4)nn3C)CC2)ncn1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 2/20 0.49
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2D6 P10635 1/20 0.49
CYP2C9 P11712 1/20 0.49
TACR2 P21452 1/20 0.49
TACR1 P25103 1/20 0.49
CYP2C19 P33261 1/20 0.49
HRH4 Q9H3N8 1/20 0.44
PHGDH O43175 10/20 0.42
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
GAA P10253 1/20 0.40
HPGD P15428 1/20 0.40
HTT P42858 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
LRRK2 Q5S007 3/20 0.40
PDK1 Q15118 1/20 0.39
PDK2 Q15119 1/20 0.39

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
SCHEMBL623270 0.89 CYP1A2 (0.48) TACR3CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL624193 0.81 TACR3 (0.42) TACR3CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL624155 0.78 DRD2 (0.51) KDM4EALDH1A1GAANPSR1LRRK2
SCHEMBL623132 0.77 PTGDR2 (0.42) KDM4EALDH1A1LMNAGAAHPGD
SCHEMBL623692 0.72 HRH4 (0.47) HRH4KDM4EALDH1A1LMNAHPGD
SCHEMBL624600 0.72 DRD2 (0.41) LRRK2ACACB
SCHEMBL624199 0.72 CYP1A2 (0.48) TACR3CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL623290 0.72 PSMB8 (0.40) TACR3CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL623163 0.72 ALDH1A1 (0.41) TACR3KDM4EALDH1A1LMNAGAA
SCHEMBL624511 0.70 GPR119 (0.52) ALDH1A1LMNAHTTLRRK2ACACB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8999974-B2 Acyl piperazine derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2015-04-07 US claimed
US-20130150356-A1 Acyl Piperazine Derivatives as TTX-S Blockers RAQUALIA PHARMA INC. (JP) 2013-06-13 US claimed
WO-2012020567-A1 ACYL PIPERAZINE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2012-02-16 WO claimed
US-8999974-B2 Acyl piperazine derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2015-04-07 US disclosed
US-8999974-B2 Acyl piperazine derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2015-04-07 US disclosed
US-8999974-B2 Acyl piperazine derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2015-04-07 US disclosed
US-20130150356-A1 Acyl Piperazine Derivatives as TTX-S Blockers RAQUALIA PHARMA INC. (JP) 2013-06-13 US disclosed
US-20130150356-A1 Acyl Piperazine Derivatives as TTX-S Blockers RAQUALIA PHARMA INC. (JP) 2013-06-13 US disclosed
WO-2012020567-A1 ACYL PIPERAZINE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2012-02-16 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-20130150356-A1 Acyl Piperazine Derivatives as TTX-S Blockers SCN5A, SCN2A, CACNA1G TACR3 218/4885CYP1A2 3527/4885CYP3A4 4454/4885

“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.