SCHEMBL10104413

SCHEMBL10104413

Cc1cc(NCCN2CCCC2)cc(C(C)(C)C#N)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.40
HPGD P15428 3/20 0.40
HSD17B10 Q99714 3/20 0.40
GAA P10253 2/20 0.40
ALDH1A1 P00352 2/20 0.40
POLB P06746 1/20 0.40
GFER P55789 1/20 0.40
THRB P10828 1/20 0.40
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
HRH3 Q9Y5N1 1/20 0.36
CARM1 Q86X55 1/20 0.36
PRMT6 Q96LA8 1/20 0.36
PRMT8 Q9NR22 1/20 0.36
CASP1 P29466 1/20 0.35
CASP7 P55210 1/20 0.35
KCNA3 P22001 1/20 0.35
NPSR1 Q6W5P4 2/20 0.34
ALOX12 P18054 1/20 0.34
ADRA2A P08913 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
SCHEMBL10104284 0.82 RAPGEF4 (0.43) MEN1KMT2AHRH3CARM1PRMT6
SCHEMBL10104411 0.76 THRB (0.44) KDM4EHPGDHSD17B10GAAALDH1A1
SCHEMBL15315541 0.74 RAB9A (0.47) KDM4EPOLBACHELMNATP53
SCHEMBL15006453 0.71 ABL1 (0.52) KDM4EALDH1A1POLBKMT2ALMNA
SCHEMBL12851988 0.70 MEN1 (0.52) KDM4EGAAALDH1A1MEN1KMT2A
SCHEMBL14345460 0.69 CYP1A2 (0.62) KDM4EALDH1A1HRH3ADRA2AADRA2B
SCHEMBL1172829 0.68 CYP19A1 (0.42) ALDH1A1POLB
SCHEMBL10701617 0.68 CYP19A1 (0.39) ALDH1A1POLBTHRB
SCHEMBL14426326 0.68 CYP1A2 (0.61) KDM4EALDH1A1HRH3ACHEDRD3
SCHEMBL13102339 0.68 MAPT (0.57) KDM4EHPGDHSD17B10GAAALDH1A1

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-8889665-B2 Chemical compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-18 US disclosed
US-8778929-B2 Substituted heteroaryl inhibitors of B-RAF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-15 US disclosed
US-8653087-B2 Pyrido [5, 4-D] pyrimidines as cell proliferation inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-18 US disclosed
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-19 US disclosed
US-20110312939-A1 NEW CHEMICAL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-22 US disclosed
US-20110183952-A1 NEW CHEMICAL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-28 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-20110183952-A1 NEW CHEMICAL COMPOUNDS MKI67, CCNA1, CCNT1 KDM4E 3042/4885HPGD 2083/4885HSD17B10 1600/4885
US-20110312939-A1 NEW CHEMICAL COMPOUNDS CCNA1, CCNT1, MKI67 KDM4E 2715/4885HPGD 2590/4885HSD17B10 1248/4885
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS CCNT1, CCNA1, CCND1 KDM4E 1224/4885HPGD 1313/4885HSD17B10 4210/4885

“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.