SCHEMBL17913024

SCHEMBL17913024

COc1cccc(CN2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2=O)c1

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PKM P14618 2/20 0.67
ROCK2 O75116 1/20 0.49
DRD2 P14416 5/20 0.45
DRD3 P35462 5/20 0.45
HDAC1 Q13547 5/20 0.45
CMA1 P23946 1/20 0.44
KCNH2 Q12809 4/20 0.44
MTNR1A P48039 1/20 0.43
MTNR1B P49286 1/20 0.43
RAB9A P51151 1/20 0.40
SIGMAR1 Q99720 1/20 0.40
ALDH1A1 P00352 2/20 0.39
KDM4E B2RXH2 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
SCHEMBL17912992 0.81 PKM (0.79) PKMROCK2DRD2DRD3HDAC1
SCHEMBL19643787 0.77 SNCA (0.39) PKMCMA1SIGMAR1ALDH1A1KDM4E
SCHEMBL17912900 0.77 TP53 (0.48) PKMROCK2HDAC1CMA1MTNR1A
SCHEMBL26095917 0.77 CMA1 (0.43) PKMHDAC1CMA1ALDH1A1KDM4E
SCHEMBL19643226 0.74 ROCK2 (0.59) ROCK2
SCHEMBL16915064 0.74 PKM (0.65) PKMROCK2DRD2DRD3HDAC1
SCHEMBL17912948 0.74 PKM (0.68) PKMROCK2DRD2DRD3HDAC1
SCHEMBL16915088 0.74 PKM (0.67) PKMROCK2
SCHEMBL17913016 0.73 PKM (0.66) PKMROCK2DRD2DRD3HDAC1
SCHEMBL8913255 0.73 HDAC1 (0.67) PKMROCK2HDAC1RAB9ASIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107406426-B Cyclic ureas as ROCK inhibitors 百时美施贵宝公司 2020-11-20 CN disclosed
EP-3242873-B1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2020-07-22 EP disclosed
EP-3242873-B1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2020-07-22 EP disclosed
US-10123993-B2 Cyclic ureas as inhibitors of rock BRISTOL-MYERS SQUIBB COMPANY (US) 2018-11-13 US disclosed
US-20180000788-A1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2018-01-04 US disclosed
US-20180000788-A1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2018-01-04 US disclosed
EP-3242873-A1 CYCLIC UREAS AS INHIBITORS OF ROCK Bristol-Myers Squibb Company (US) 2017-11-15 EP disclosed
WO-2016112236-A1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL-MYERS SQUIBB COMPANY (US) 2016-07-14 WO disclosed
WO-2016112236-A1 CYCLIC UREAS AS INHIBITORS OF ROCK BRISTOL-MYERS SQUIBB COMPANY (US) 2016-07-14 WO 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-10123993-B2 Cyclic ureas as inhibitors of rock MYLK, ROCK1, UACA PKM 1485/4885ROCK2 4/4885DRD2 4833/4885
US-20180000788-A1 CYCLIC UREAS AS INHIBITORS OF ROCK MYLK, ROCK1, UACA PKM 1485/4885ROCK2 4/4885DRD2 4833/4885

“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.