SCHEMBL179023

SCHEMBL179023

CCc1cc(I)c2c(c1)[C@H](NCCCNc1nc3ccccc3[nH]1)CCN2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MARS1 P56192 2/20 0.66
SLC2A1 P11166 2/20 0.50
BCHE P06276 1/20 0.47
TRPC3 Q13507 1/20 0.47
TRPC4 Q9UBN4 1/20 0.47
TRPC5 Q9UL62 1/20 0.47
TSHR P16473 1/20 0.43
TDP1 Q9NUW8 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
SCHEMBL7153458 1.00 MARS1 (0.66) MARS1SLC2A1BCHETRPC3TRPC4
SCHEMBL178927 0.88 MARS1 (0.74) MARS1SLC2A1
SCHEMBL10069526 0.88 MARS1 (0.62) MARS1SLC2A1BCHETRPC3TRPC4
Hydrochloric Acid SCHEMBL5385186 0.87 MARS1 (0.61) MARS1SLC2A1
SCHEMBL179032 0.82 MARS1 (0.58) MARS1SLC2A1
SCHEMBL179033 0.80 SLC2A1 (0.68) MARS1SLC2A1BCHETRPC3TRPC4
SCHEMBL7153169 0.80 SLC2A1 (0.68) MARS1SLC2A1BCHETRPC3TRPC4
SCHEMBL178879 0.79 MARS1 (1.00) MARS1
SCHEMBL178877 0.79 MARS1 (1.00) MARS1
Hydrochloric Acid SCHEMBL8187959 0.79 MARS1 (0.98) MARS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120058133-A1 INHIBITION OF TRNA SYNTHETASES AND THERAPEUTIC APPLICATIONS THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2012-03-08 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-20120058133-A1 INHIBITION OF TRNA SYNTHETASES AND THERAPEUTIC APPLICATIONS THEREOF AARS1, GARS1, TRMT1 MARS1 55/4885SLC2A1 4328/4885BCHE 4506/4885

“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.