SCHEMBL21341331

SCHEMBL21341331

CC(=O)n1c(C2(C)S[C@H]2C)cc2ccc(C(C)(C)C)cc21

nearest known ligand 0.34

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ HSP90AA1 P07900 1/20 0.32
▸ HSP90AB1 P08238 1/20 0.32
▸ CCR9 P51686 3/20 0.31

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
SCHEMBL21341733 0.74 HSP90AA1 (0.38) KDM4ETDP1HSP90AA1HSP90AB1CCR9
SCHEMBL24943810 0.70 CCR9 (0.37) KDM4ETDP1HSP90AA1HSP90AB1CCR9
SCHEMBL24944395 0.68 HSP90AA1 (0.36) KDM4ETDP1HSP90AA1HSP90AB1CCR9
SCHEMBL8957563 0.64 NOTUM (0.54) KDM4ETDP1HSP90AA1HSP90AB1CCR9
SCHEMBL27790682 0.61 POLB (0.66) KDM4E
SCHEMBL20959828 0.61 TSHR (0.39) KDM4ETDP1
SCHEMBL16418638 0.60 MCL1 (0.58) KDM4ECCR9
SCHEMBL14006351 0.58 MCL1 (0.41) KDM4ETDP1CCR9
SCHEMBL28678798 0.57 MCL1 (0.41) KDM4ETDP1CCR9
SCHEMBL20618778 0.56 KCNH2 (0.41) TDP1CCR9

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-11130749-B2 — — 2021-09-28 — — US disclosed
US-20190276440-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND PREPARATION METHOD AND USE THEREOF BEIJING TIDE PHARMACEUTICAL CO., LTD. (CN) 2019-09-12 — — 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-11130749-B2 — ROCK1, RHOA, ROCK2 KDM4E 3164/4885TDP1 2001/4885HSP90AA1 522/4885
US-20190276440-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND PREPARATION METHOD AND USE THEREOF ROCK1, ROCK2, RHOA KDM4E 2224/4885TDP1 2007/4885HSP90AA1 1013/4885

“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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