SCHEMBL11989540

SCHEMBL11989540

CC(c1ccc(N2CCC(O)(C(C)C)CC2)nc1)C(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ OGA O60502 10/20 0.40
▸ OPRM1 P35372 1/20 0.40
▸ OPRD1 P41143 1/20 0.40
▸ OPRK1 P41145 1/20 0.40
▸ OPRL1 P41146 1/20 0.40
▸ SMO Q99835 1/20 0.37
▸ UBE2T Q9NPD8 1/20 0.37
▸ PIK3CA P42336 2/20 0.36
▸ MTOR P42345 2/20 0.36
▸ CRBN Q96SW2 1/20 0.35
▸ LCAT P04180 1/20 0.35
▸ PANK3 Q9H999 3/20 0.35

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
SCHEMBL14147067 0.86 OPRM1 (0.43) OGAOPRM1OPRD1OPRK1OPRL1
SCHEMBL11989541 0.85 OGA (0.38) OGASMOUBE2TPIK3CAMTOR
SCHEMBL11989542 0.84 OPRM1 (0.39) OGAOPRM1OPRD1OPRK1OPRL1
SCHEMBL11990174 0.82 UBE2T (0.46) OGAUBE2T
SCHEMBL11990169 0.82 LMNA (0.42) OGAOPRM1OPRD1OPRK1OPRL1
SCHEMBL14217201 0.80 UBE2T (0.45) OGAUBE2T
SCHEMBL14217158 0.80 UBE2T (0.45) OGAUBE2T
SCHEMBL11989613 0.79 ALDH1A1 (0.44) OGA
SCHEMBL14217156 0.79 ALDH1A1 (0.44) OGA
SCHEMBL11989546 0.79 ALDH1A1 (0.44) OGA

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-8962642-B2 5-cyano-4- (pyrrolo [2,3B] pyridine-3-yl) -pyrimidine derivatives useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-02-24 — — US disclosed
US-20140045812-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2014-02-13 — — US disclosed
US-8530489-B2 5-cyano-4-(pyrrolo [2,3B] pyridine-3-yl)-pyrimidine derivatives useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-10 — — US disclosed
US-20120309963-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 — — US disclosed
US-8247421-B2 5-cyano-4-(pyrrolo [2,3B] pyridine-3-yl)-pyrimidine derivatives useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-21 — — US disclosed
US-20100189773-A1 5-CYANO-4- (PYRROLO [2,3] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2010-07-29 — — 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 (3 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-20140045812-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP4K2 OGA 2912/4885OPRM1 4588/4885OPRD1 4168/4885
US-20100189773-A1 5-CYANO-4- (PYRROLO [2,3] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP3K20 OGA 2822/4885OPRM1 4575/4885OPRD1 4177/4885
US-20120309963-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP4K2 OGA 2912/4885OPRM1 4588/4885OPRD1 4168/4885

“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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