SCHEMBL6700770

SCHEMBL6700770

NC1CCN(CCCCc2ccccc2)CC1

nearest known ligand 0.69

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 10/20 0.69
CCR3 P51677 2/20 0.69
MEN1 O00255 1/20 0.69
TP53 P04637 1/20 0.69
CYP1A2 P05177 1/20 0.69
CYP3A4 P08684 1/20 0.69
CYP2D6 P10635 1/20 0.69
TSHR P16473 1/20 0.69
CYP2C19 P33261 1/20 0.69
KMT2A Q03164 1/20 0.69
SPHK1 Q9NYA1 1/20 0.61

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
SCHEMBL1587336 0.95 SIGMAR1 (0.70) SIGMAR1CCR3MEN1TP53CYP1A2
Hydrochloric Acid SCHEMBL7983474 0.93 SIGMAR1 (0.68) SIGMAR1CCR3MEN1TP53CYP1A2
SCHEMBL1803484 0.88 ACHE (0.69) SIGMAR1CCR3CYP1A2CYP3A4CYP2D6
Trifluoroacetic Acid SCHEMBL6702857 0.88 CYP1A2 (0.57) SIGMAR1CCR3MEN1TP53CYP1A2
SCHEMBL17284647 0.86 HRH3 (0.59) SIGMAR1CCR3MEN1TP53CYP1A2
Hydrochloric Acid SCHEMBL11534786 0.86 ACHE (0.67) SIGMAR1CCR3CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL8788285 0.86 ACHE (0.67) SIGMAR1CCR3CYP1A2CYP3A4CYP2D6
SCHEMBL5368437 0.84 SIGMAR1 (0.75) SIGMAR1CCR3MEN1TP53CYP1A2
SCHEMBL22878315 0.83 SIGMAR1 (0.69) SIGMAR1CCR3MEN1TP53CYP1A2
SCHEMBL17285905 0.83 SIGMAR1 (0.97) SIGMAR1CCR3MEN1TP53CYP1A2

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
WO-2015177326-A1 5-CHLORO-2-DIFLUOROMETHOXYPHENYL PYRAZOLOPYRIMIDINE COMPOUNDS WHICH ARE JAK INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2015-11-26 WO disclosed
US-20040006081-A1 Pharmaceutically active piperidine derivatives, in particular as modulators of chemokine receptor activity ASTRAZENECA AB (SE) 2004-01-08 US disclosed
US-20030105098-A1 6,9-disubstituted 2-[trans-(4-aminocyclohexyl) amino] purines AVENTISUB II INC. 2003-06-05 US disclosed
CN-1416421-A Novel modulators of CCR5, benzimidazole or benzotriazole ASTRAZENE CA AB (SE) 2003-05-07 CN disclosed
EP-1289957-A1 PHARMACEUTICALLY ACTIVE PIPERIDINE DERIVATIVES, IN PARTICULAR AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY AstraZeneca AB (SE) 2003-03-12 EP disclosed
WO-2001087839-A1 PHARMACEUTICALLY ACTIVE PIPERIDINE DERIVATIVES, IN PARTICULAR AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY ASTRAZENECA AB (SE) 2001-11-22 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 (2 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-20030105098-A1 6,9-disubstituted 2-[trans-(4-aminocyclohexyl) amino] purines CDK6, CDK5, CDK2 SIGMAR1 4659/4885CCR3 2761/4885MEN1 3434/4885
US-20040006081-A1 Pharmaceutically active piperidine derivatives, in particular as modulators of chemokine receptor activity CCR5, CCR2, CCR1 SIGMAR1 450/4885CCR3 8/4885MEN1 4785/4885

“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.