SCHEMBL13543713

SCHEMBL13543713

COc1cc(C(=O)NC2CCC(CCC(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3)CC2)ccc1N

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 2/20 0.42
TAS1R1 Q7RTX1 2/20 0.42
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
BCL2L1 Q07817 2/20 0.39
MAPK14 Q16539 2/20 0.39
HTR4 Q13639 2/20 0.39
SMYD3 Q9H7B4 1/20 0.38
PDE4A P27815 2/20 0.38
PDE4B Q07343 2/20 0.38
PDE4C Q08493 2/20 0.38
PDE4D Q08499 2/20 0.38
NPSR1 Q6W5P4 1/20 0.37

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
SCHEMBL14193658 0.92 TAS1R3 (0.37) TAS1R3TAS1R1BCL2L1MAPK14HTR4
SCHEMBL14194645 0.87 HTR4 (0.48) TAS1R3TAS1R1HTR4
SCHEMBL14194928 0.87 HTR4 (0.48) TAS1R3TAS1R1HTR4
SCHEMBL13543471 0.83 HTR4 (0.45) TAS1R3TAS1R1CYP2D6CYP2C9HTR4
SCHEMBL3580866 0.76 SMN1; SMN2 (0.38) MAPK14NPSR1
SCHEMBL3581970 0.75 DRD2 (0.38) NPSR1
SCHEMBL3581972 0.75 DRD2 (0.38) NPSR1
SCHEMBL12825174 0.75 KMT2A (0.57) TAS1R3TAS1R1NPSR1
SCHEMBL10143833 0.75 CACNA1B (0.44) HTR4
SCHEMBL1926980 0.74 KMT2A (0.59)

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-20100004250-A1 PTERIDINE DERIVATIVES AS POLO-LIKE KINASE INHIBITORS USEFUL IN THE TREATMENT OF CANCER CHROMA THERAPEUTICS LTD. (GB) 2010-01-07 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-20100004250-A1 PTERIDINE DERIVATIVES AS POLO-LIKE KINASE INHIBITORS USEFUL IN THE TREATMENT OF CANCER PLK2, PLK4, PLK3 TAS1R3 4028/4885TAS1R1 3995/4885CYP2D6 1128/4885

“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.