SCHEMBL13349604

SCHEMBL13349604

N#CCCN1CCN[C@@H](Cc2ccccc2)C1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.43
LTA4H P09960 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA4 P22748 2/20 0.41
CA9 Q16790 2/20 0.41
HRH3 Q9Y5N1 1/20 0.37
CARM1 Q86X55 1/20 0.36
PRMT6 Q96LA8 1/20 0.36
SIGMAR1 Q99720 2/20 0.36
OTUD7B Q6GQQ9 1/20 0.36
DRD2 P14416 1/20 0.36
DRD3 P35462 1/20 0.36
TACR1 P25103 1/20 0.36
ALDH1A1 P00352 1/20 0.36
PKM P14618 1/20 0.36

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
SCHEMBL4107123 0.86 POLB (0.45) POLBLTA4HCA1CA2CA4
SCHEMBL15670332 0.83 LTA4H (0.49) POLBLTA4HCA1CA2CA4
SCHEMBL7817195 0.81 SIGMAR1 (0.59) POLBSIGMAR1
SCHEMBL27406758 0.81 SIGMAR1 (0.59) POLBSIGMAR1
SCHEMBL3491795 0.80 LTA4H (0.61) POLBLTA4HCA1CA2CA4
SCHEMBL18325 0.80 LTA4H (0.61) POLBLTA4HCA1CA2CA4
SCHEMBL24350 0.80 LTA4H (0.61) POLBLTA4HCA1CA2CA4
SCHEMBL13316320 0.80 SIGMAR1 (0.50) POLBLTA4HCA1CA2CA4
Hydrochloric Acid SCHEMBL10662811 0.80 LTA4H (0.49) POLBLTA4HCA1CA2CA4
SCHEMBL3493058 0.79 LTA4H (0.61) LTA4HSMN1; SMN2HRH3SIGMAR1DRD2

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-20100144720-A1 INHIBITORS OF HUMAN TUMOR-EXPRESSED CCXCKR2 CHEMOCENTRYX, INC. (US) 2010-06-10 US disclosed
US-7649011-B2 Active against cancer proliferation, growth, and metastasis; such as 3,4,5-trimethoxy-n-(2-methyl-3-phenyl-allyl)-n-[2-(1-methyl-pyrrolidin-2-yl)-thyl]-benzamide; side effect reduction CHEMOCENTRYX, INC. (US) 2010-01-19 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-20100144720-A1 INHIBITORS OF HUMAN TUMOR-EXPRESSED CCXCKR2 CCL2, CCR2, CXCR2 POLB 4145/4885LTA4H 2386/4885SMN1; SMN2 4742/4885

“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.