SCHEMBL13439705

SCHEMBL13439705

CC(C)(C)c1ccc(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 5/20 0.58
ROCK2 O75116 3/20 0.58
CCR2 P41597 1/20 0.57
KCNH2 Q12809 1/20 0.54
BCHE P06276 2/20 0.51
HRH3 Q9Y5N1 2/20 0.49
MAOB P27338 1/20 0.49
GAA P10253 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2D6 P10635 1/20 0.49
CYP2C19 P33261 1/20 0.49
ALDH1A1 P00352 1/20 0.49
CHEK2 O96017 1/20 0.48
MCHR1 Q99705 1/20 0.48
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46

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
SCHEMBL13439703 1.00 ROCK1 (0.58) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL13439728 0.87 ROCK1 (0.58) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL13439723 0.87 ROCK1 (0.58) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL9598403 0.87 ROCK1 (0.65) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL11729293 0.86 ROCK1 (0.61) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL13463050 0.85 ROCK1 (0.60) ROCK1ROCK2CCR2KCNH2BCHE
SCHEMBL13439718 0.85 SMN1; SMN2 (0.67) ROCK1ROCK2CCR2HRH3MAOB
SCHEMBL23475058 0.81 HRH3 (0.52) HRH3MAOBMEN1KMT2A
SCHEMBL23474933 0.81 HRH3 (0.52) HRH3MAOBMEN1KMT2A
SCHEMBL23475095 0.81 HRH3 (0.52) HRH3MAOBMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7674828-B2 Urea antagonists of P2Y1receptor useful in the treatment of thrombotic conditions BRISTOL-MYERS SQUIBB COMPANY (US) 2010-03-09 US disclosed
US-20080280905-A1 UREA ANTAGONISTS OF P2Y1 RECEPTOR USEFUL IN THE TREATMENT OF THROMBOTIC CONDITIONS BRISTOL MYERS SQUIBB COMPANY (US) 2008-11-13 US disclosed
US-7388021-B2 Urea antagonists of P2Y1 receptor useful in the treatment of thrombotic conditions BRISTOL MYERS SQUIBB COMPANY (US) 2008-06-17 US disclosed
US-7388021-B2 Urea antagonists of P2Y1 receptor useful in the treatment of thrombotic conditions BRISTOL MYERS SQUIBB COMPANY (US) 2008-06-17 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 (1 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-20080280905-A1 UREA ANTAGONISTS OF P2Y1 RECEPTOR USEFUL IN THE TREATMENT OF THROMBOTIC CONDITIONS P2RY1, P2RY11, P2RY2 ROCK1 2941/4885ROCK2 4396/4885CCR2 1421/4885

“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.