SCHEMBL9605513

SCHEMBL9605513

Nc1nc(N)c2ccc(-c3ccccc3)cc2n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DHFR P00374 10/20 1.00
MAP4K4 O95819 2/20 0.71
DCPS Q96C86 1/20 0.63
HRH4 Q9H3N8 1/20 0.59
ADORA2A P29274 2/20 0.50
ADORA1 P30542 1/20 0.50
JAK2 O60674 1/20 0.49
NUDT1 P36639 1/20 0.49
TARS1 P26639 1/20 0.48
AURKA O14965 1/20 0.48
PDPK1 O15530 1/20 0.48
TGFBR1 P36897 1/20 0.48
AURKB Q96GD4 1/20 0.48

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
SCHEMBL13888558 0.97 DHFR (0.93) DHFRMAP4K4DCPSHRH4ADORA2A
SCHEMBL8512974 0.87 DHFR (1.00) DHFRMAP4K4DCPSHRH4TARS1
SCHEMBL5507908 0.84 DHFR (0.75) DHFRMAP4K4DCPSHRH4ADORA2A
SCHEMBL15587285 0.83 MAP4K4 (1.00) DHFRMAP4K4JAK2
SCHEMBL19876625 0.83 DHFR (0.71) DHFRMAP4K4HRH4JAK2TARS1
SCHEMBL8512311 0.81 DHFR (1.00) DHFRMAP4K4DCPSHRH4ADORA2A
SCHEMBL4516307 0.79 DHFR (0.73) DHFRMAP4K4DCPSADORA2A
SCHEMBL4528809 0.79 DHFR (0.65) DHFRMAP4K4HRH4
SCHEMBL29375878 0.78 DCPS (1.00) DHFRDCPSADORA2ANUDT1
SCHEMBL269636 0.78 DCPS (1.00) DHFRDCPSADORA2ANUDT1

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-8835445-B2 Dihydrofolate reductase inhibitors TRIUS THERAPEUTICS, INC. (US) 2014-09-16 US disclosed
US-20120136014-A1 DIHYDROFOLATE REDUCTASE INHIBITORS TRIUS THERAPEUTICS, INC. (US) 2012-05-31 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-20120136014-A1 DIHYDROFOLATE REDUCTASE INHIBITORS DHFR, DPYD, DHODH DHFR 1/4885MAP4K4 4343/4885DCPS 782/4885

“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.