Sugi Predict

Sugi Predict / Compounds / SCHEMBL14239248

SCHEMBL14239248

SCHEMBL14239248

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

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 1/20 0.41
▸ HCAR3 P49019 1/20 0.41
▸ HSP90AA1 P07900 1/20 0.37
▸ HSP90AB1 P08238 1/20 0.37
▸ TRPV1 Q8NER1 1/20 0.37
▸ ALDH1A1 P00352 2/20 0.33
▸ PKM P14618 2/20 0.33
▸ TSHR P16473 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ AOC3 Q16853 1/20 0.33
▸ USP2 O75604 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ EGFR P00533 2/20 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
SCHEMBL14239249 0.91 HCAR3 (0.39) HRH3HCAR3TRPV1ALDH1A1PKM
SCHEMBL11990167 0.88 HCAR3 (0.39) HCAR3TRPV1ALDH1A1PKMTSHR
SCHEMBL14349197 0.87 HRH3 (0.44) HRH3HCAR3HSP90AA1HSP90AB1TRPV1
SCHEMBL11990206 0.86 GBA1 (0.41) HCAR3ALDH1A1TSHRCYP2D6CYP2C19
SCHEMBL14238178 0.83 HCAR3 (0.38) HCAR3TRPV1ALDH1A1PKMTSHR
SCHEMBL14239256 0.83 KCNH2 (0.37) HCAR3ALDH1A1PKMTSHRCYP2D6
SCHEMBL11990178 0.82 TRPV1 (0.39) HCAR3TRPV1ALDH1A1PKMTSHR
SCHEMBL11989557 0.81 HRH3 (0.40) HRH3HCAR3HSP90AA1HSP90AB1TRPV1
SCHEMBL15247307 0.77 TRPV1 (0.42) HRH3HCAR3HSP90AA1HSP90AB1TRPV1
SCHEMBL15474137 0.76 TRPV1 (0.41) HRH3HCAR3HSP90AA1HSP90AB1TRPV1

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-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

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-20140045812-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP4K2 HRH3 3383/4885HCAR3 2834/4885HSP90AA1 2395/4885
US-20120309963-A1 5-CYANO-4- (PYRROLO [2,3B] PYRIDINE-3-YL) -PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS MAP3K5, CDK5, MAP4K2 HRH3 3383/4885HCAR3 2834/4885HSP90AA1 2395/4885

“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.