SCHEMBL11989552

SCHEMBL11989552

CC(c1ccc(N[C@H]2CCN(C)C2)nc1)C(C)(C)C

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.45
MEN1 O00255 1/20 0.39
MITF O75030 1/20 0.39
KMT2A Q03164 1/20 0.39
IL1B P01584 2/20 0.39
NLRP3 Q96P20 1/20 0.39
RPS6KB1 P23443 1/20 0.38
KAT2B Q92831 2/20 0.38
VNN1 O95497 1/20 0.37
HCAR3 P49019 3/20 0.36
CCNK O75909 1/20 0.36
CDK12 Q9NYV4 1/20 0.36
SSTR4 P31391 3/20 0.35
SYK P43405 1/20 0.35
CHEK2 O96017 1/20 0.35
JAK3 P52333 2/20 0.35
JAK2 O60674 1/20 0.35
CCR6 P51684 1/20 0.35
SSTR1 P30872 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
SCHEMBL11989564 1.00 HRH4 (0.45) HRH4MEN1MITFKMT2AIL1B
SCHEMBL11989566 0.92 MEN1 (0.41) HRH4MEN1MITFKMT2AVNN1
SCHEMBL15247306 0.87 HRH4 (0.43) HRH4MEN1MITFKMT2AIL1B
SCHEMBL14147062 0.87 HRH4 (0.43) HRH4MEN1MITFKMT2AIL1B
SCHEMBL11989559 0.83 HRH4 (0.42) HRH4MEN1MITFKMT2ARPS6KB1
SCHEMBL11990173 0.82 HRH4 (0.42) HRH4MEN1MITFKMT2AIL1B
SCHEMBL11990182 0.82 HRH4 (0.42) HRH4MEN1MITFKMT2AIL1B
SCHEMBL14217161 0.81 HCAR3 (0.52) HCAR3
SCHEMBL11989529 0.80 POLB (0.48) HRH4MEN1MITFKMT2AKAT2B
SCHEMBL15247187 0.79 SYK (0.43) HRH4HCAR3SYKJAK3JAK2

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 HRH4 2203/4885MEN1 3294/4885MITF 1614/4885
US-20100189773-A1 5-CYANO-4- (PYRROLO [2,3] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP3K20 HRH4 2098/4885MEN1 3191/4885MITF 1545/4885
US-20120309963-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP4K2 HRH4 2203/4885MEN1 3294/4885MITF 1614/4885

“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.