Sugi Predict

Sugi Predict / Compounds / SCHEMBL17452902

SCHEMBL17452902

SCHEMBL17452902

O=C(N[C@H]1CC2(C1)C[C@H](c1n[nH]c(=O)c3ccccc31)C2)c1cn2ccc(Br)cc2n1

nearest known ligand 0.53

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 1/20 0.53
▸ ROCK1 Q13464 7/20 0.46
▸ KDM4E B2RXH2 2/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ HSD17B10 Q99714 1/20 0.39
▸ METTL3 Q86U44 2/20 0.39
▸ NPC1 O15118 4/20 0.38
▸ RAB9A P51151 4/20 0.38
▸ ALDH1A1 P00352 1/20 0.35
▸ TNKS O95271 1/20 0.35
▸ CYP1A2 P05177 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ USP30 Q70CQ3 1/20 0.32
▸ ENPP2 Q13822 1/20 0.32
▸ ATXN2 Q99700 1/20 0.32

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
SCHEMBL17452959 0.90 ROCK2 (0.56) ROCK2ROCK1KDM4ESMN1; SMN2HSD17B10
SCHEMBL17452883 0.89 ROCK2 (0.53) ROCK2ROCK1KDM4ESMN1; SMN2HSD17B10
SCHEMBL17452986 0.85 ROCK2 (0.50) ROCK2ROCK1KDM4ESMN1; SMN2HSD17B10
SCHEMBL17452989 0.82 ROCK2 (0.51) ROCK2ROCK1KDM4ESMN1; SMN2HSD17B10
SCHEMBL17452967 0.82 ROCK2 (0.54) ROCK2ROCK1NPC1RAB9AUSP30
SCHEMBL17452872 0.81 ROCK2 (0.57) ROCK2ROCK1KDM4ESMN1; SMN2HSD17B10
SCHEMBL17452940 0.79 ROCK2 (0.58) ROCK2ROCK1KDM4ESMN1; SMN2NPC1
SCHEMBL17452867 0.79 ROCK2 (0.59) ROCK2ROCK1KDM4ENPC1RAB9A
SCHEMBL17452857 0.78 ROCK2 (0.56) ROCK2KDM4ESMN1; SMN2HSD17B10NPC1
SCHEMBL17452859 0.78 ROCK2 (0.58) ROCK2KDM4ENPC1RAB9AUSP30

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 3/4885ROCK1 1/4885KDM4E 1546/4885
US-20160016914-A1 SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK ROCK1, MYLK, ROCK2 ROCK2 3/4885ROCK1 1/4885KDM4E 1546/4885

“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.