Sugi Predict

Sugi Predict / Compounds / SCHEMBL17452897

SCHEMBL17452897

SCHEMBL17452897

Cc1sc(-c2ccncc2)nc1C(=O)N[C@H]1CC2(C1)C[C@H](c1n[nH]c(=O)c3ccccc31)C2

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 3/20 0.54
▸ PARP1 P09874 3/20 0.46
▸ PDE4B Q07343 1/20 0.36
▸ ROCK1 Q13464 3/20 0.36
▸ ALDH1A1 P00352 2/20 0.35
▸ CYP1A2 P05177 2/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ CYP2C9 P11712 2/20 0.35
▸ CYP2C19 P33261 2/20 0.35
▸ LMNA P02545 2/20 0.35
▸ PTBP1 P26599 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ RAB9A P51151 2/20 0.35
▸ NPC1 O15118 1/20 0.35
▸ POLB P06746 1/20 0.35
▸ KDM4E B2RXH2 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ NLRP1 Q9C000 1/20 0.34
▸ CHRM4 P08173 1/20 0.34

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
SCHEMBL17452525 0.86 ROCK2 (0.59) ROCK2PARP1PDE4BALDH1A1CYP1A2
SCHEMBL17452600 0.79 ROCK2 (0.53) ROCK2PARP1PDE4BALDH1A1CYP1A2
SCHEMBL17452524 0.77 ROCK2 (0.59) ROCK2PARP1ALDH1A1CYP1A2CYP3A4
SCHEMBL17438104 0.77 ROCK2 (0.66) ROCK2PARP1ROCK1ALDH1A1CYP1A2
SCHEMBL17454481 0.76 ROCK2 (0.62) ROCK2PARP1ROCK1ALDH1A1CYP1A2
SCHEMBL17452505 0.76 ROCK2 (0.62) ROCK2PARP1ROCK1ALDH1A1CYP1A2
SCHEMBL17452849 0.75 ROCK2 (0.53) ROCK2PARP1ROCK1LMNAPOLB
SCHEMBL17438099 0.74 ROCK2 (0.59) ROCK2ROCK1ALDH1A1CYP1A2CYP3A4
SCHEMBL17452565 0.74 ROCK2 (0.59) ROCK2ROCK1ALDH1A1CYP1A2CYP3A4
SCHEMBL17452853 0.74 ROCK2 (0.64) ROCK2PARP1ALDH1A1CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180155296-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2018-06-07 — — US disclosed
US-20180155296-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2018-06-07 — — US disclosed
US-9902702-B2 Spirocycloheptanes as inhibitors of rock BRISTOL-MYERS SQUIBB COMPANY (US) 2018-02-27 — — US disclosed
US-9902702-B2 Spirocycloheptanes as inhibitors of rock BRISTOL-MYERS SQUIBB COMPANY (US) 2018-02-27 — — US disclosed
US-20160016914-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK BRISTOL-MYERS SQUIBB COMPANY 2016-01-21 — — US disclosed
US-20160016914-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK BRISTOL-MYERS SQUIBB COMPANY 2016-01-21 — — 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-20180155296-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK ROCK1, MYLK, ROCK2 ROCK2 3/4885PARP1 1915/4885PDE4B 342/4885
US-20160016914-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK ROCK1, MYLK, ROCK2 ROCK2 3/4885PARP1 1915/4885PDE4B 342/4885

“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.