SCHEMBL20008399

SCHEMBL20008399

COc1ccccc1C#Cc1ncnc2c1ncn2[C@H](O)[C@H](O)[C@@H](COS(N)(=O)=O)OC

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ABL1 P00519 2/20 0.40
▸ ADORA3 P0DMS8 3/20 0.33
▸ CCNB2 O95067 1/20 0.31
▸ CDK1 P06493 1/20 0.31
▸ CCNB1 P14635 1/20 0.31
▸ CCNB3 Q8WWL7 1/20 0.31
▸ NAE1 Q13564 1/20 0.31
▸ UBA3 Q8TBC4 1/20 0.31
▸ RET P07949 1/20 0.31
▸ ADORA2A P29274 1/20 0.30
▸ ADORA1 P30542 1/20 0.30
▸ RNMT O43148 1/20 0.30

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
SCHEMBL20008212 0.90 ADORA3 (0.34) ABL1ADORA3NAE1UBA3
SCHEMBL23080248 0.88 — —
SCHEMBL20008116 0.86 NAE1 (0.32) NAE1UBA3
SCHEMBL20007973 0.85 RET (0.35) ADORA3RETADORA2AADORA1
SCHEMBL23080278 0.84 ABL1 (0.39) ABL1ADORA3RET
SCHEMBL23080208 0.83 ADK (0.32) —
SCHEMBL23080263 0.81 ATG7 (0.32) NAE1UBA3
SCHEMBL20007970 0.79 DNPH1 (0.38) CCNB2CDK1CCNB1CCNB3NAE1
SCHEMBL20008037 0.77 ATG7 (0.40) CCNB2CDK1CCNB1CCNB3NAE1
SCHEMBL20008059 0.76 RET (0.33) CCNB2CDK1CCNB1CCNB3NAE1

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-20210070798-A1 Inhibitors of E1 activating enzymes TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-03-11 — — US disclosed
US-20180086785-A1 SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES MILLENNIUM PHARMACEUTICALS, INC. 2018-03-29 — — 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 (2 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-20180086785-A1 SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES TYMP, TYMS, PPA1 ABL1 2724/4885ADORA3 1669/4885CCNB2 238/4885
US-20210070798-A1 Inhibitors of E1 activating enzymes ECE1, RNASE1, RCE1 ABL1 2833/4885ADORA3 3584/4885CCNB2 485/4885

“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.

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