SCHEMBL10104388

SCHEMBL10104388

Cc1cc(N2CCCN(C)CC2)cc(C(C)(C)C#N)c1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
NCF1 P14598 1/20 0.42
CHKA P35790 1/20 0.38
HRH4 Q9H3N8 4/20 0.36
LMNA P02545 1/20 0.36
KDM4E B2RXH2 3/20 0.34
ALDH1A1 P00352 2/20 0.34
HPGD P15428 2/20 0.34
TSHR P16473 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
BRAF P15056 2/20 0.33
TP53 P04637 1/20 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
SCHEMBL10104382 0.94 KDM4E (0.37) NCF1HRH4KDM4EALDH1A1HPGD
SCHEMBL10104302 0.80 ADRB1 (0.45) NCF1CHKAHRH4LMNAALDH1A1
SCHEMBL10104387 0.80 CHRNA7 (0.41) KDM4EALDH1A1SMN1; SMN2BRAFTP53
SCHEMBL24123771 0.78 ADRA2C (0.40) HRH4LMNAKDM4EALDH1A1SMN1; SMN2
SCHEMBL428031 0.73 ADRB1 (0.50) ALDH1A1TSHR
SCHEMBL12359403 0.72 MAPT (0.54) HRH4LMNAKDM4EALDH1A1SMN1; SMN2
SCHEMBL1172829 0.70 CYP19A1 (0.42) ALDH1A1SMN1; SMN2
SCHEMBL10701617 0.70 CYP19A1 (0.39) ALDH1A1TSHRSMN1; SMN2
SCHEMBL10104358 0.69 FFAR4 (0.47) NCF1CHKALMNAALDH1A1
SCHEMBL17144424 0.67 KCNH2 (0.59) CHKAALDH1A1

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 NCF1 344/4885CHKA 2333/4885HRH4 1523/4885
US-20110312939-A1 NEW CHEMICAL COMPOUNDS CCNA1, CCNT1, MKI67 NCF1 293/4885CHKA 2530/4885HRH4 719/4885
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS CCNT1, CCNA1, CCND1 NCF1 1772/4885CHKA 3309/4885HRH4 600/4885

“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.