SCHEMBL5029445

SCHEMBL5029445

CC(C)(C)N[C@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(-c3cccc(C#N)c3)n2)CC1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTSA P10619 1/20 0.45
CNR2 P34972 3/20 0.43
USP30 Q70CQ3 2/20 0.40
LIPG Q9Y5X9 4/20 0.39
ADORA2A P29274 3/20 0.39
ADORA1 P30542 2/20 0.39
EGLN1 Q9GZT9 1/20 0.39
PRKAA2 P54646 1/20 0.39
RAB9A P51151 1/20 0.39
SCN9A Q15858 1/20 0.39
LIPC P11150 1/20 0.38
CCR2 P41597 1/20 0.38
KCNH2 Q12809 1/20 0.38
PDE4B Q07343 1/20 0.38
PDE4D Q08499 1/20 0.38

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
SCHEMBL5029439 1.00 CTSA (0.45) CTSACNR2USP30LIPGADORA2A
SCHEMBL5033733 0.86 CNR2 (0.45) CNR2USP30LIPGRAB9ACCR2
SCHEMBL5029598 0.81 RAB9A (0.43) CNR2USP30LIPGRAB9ACCR2
SCHEMBL5030277 0.78 RAB9A (0.46) RAB9ACCR2
SCHEMBL5033656 0.78 CCR2 (0.51) RAB9ACCR2
SCHEMBL5033653 0.78 CCR2 (0.51) RAB9ACCR2
SCHEMBL5030274 0.78 RAB9A (0.46) RAB9ACCR2
SCHEMBL5027275 0.76 ALDH1A1 (0.56) CTSACNR2ADORA1RAB9ACCR2
SCHEMBL5027265 0.76 ALDH1A1 (0.56) CTSACNR2ADORA1RAB9ACCR2
SCHEMBL5031903 0.72 IRAK4 (0.55) CCR2KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7378409-B2 Substituted cycloalkylamine derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-27 US disclosed
US-20050054626-A1 Substituted cycloalkylamine derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2005-03-10 US 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-20050054626-A1 Substituted cycloalkylamine derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCR2 CTSA 398/4885CNR2 102/4885USP30 2235/4885

“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.