SCHEMBL10104485

SCHEMBL10104485

COc1c(C)cc(OC(F)(F)F)cc1CN1CCCC1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.44
ALDH1A1 P00352 2/20 0.43
TSHR P16473 2/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
KDM4E B2RXH2 3/20 0.39
TDP1 Q9NUW8 2/20 0.39
MAPT P10636 1/20 0.39
MAPK1 P28482 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PDE10A Q9Y233 1/20 0.38
POLB P06746 2/20 0.37
TACR1 P25103 1/20 0.36
HTR6 P50406 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36

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
SCHEMBL10104476 0.82 MEN1 (0.46) MAOAALDH1A1TSHRMEN1KMT2A
SCHEMBL10104443 0.77 ALDH1A1 (0.47) ALDH1A1TSHRMEN1KMT2AKDM4E
SCHEMBL10104438 0.76 ALDH1A1 (0.49) ALDH1A1TSHRMEN1KMT2AKDM4E
SCHEMBL10104525 0.75 MEN1 (0.44) ALDH1A1TSHRMEN1KMT2AKDM4E
SCHEMBL10030806 0.73 SMN1; SMN2 (0.51) ALDH1A1MEN1KMT2AKDM4EMAPT
SCHEMBL12904614 0.73 CYP1A2 (0.54) MEN1KMT2APDE10AHTR6SLC6A4
SCHEMBL10104483 0.70 ALDH1A1 (0.46) ALDH1A1TSHRMEN1KMT2AKDM4E
SCHEMBL5119240 0.69 KDM4E (0.43) MAOAALDH1A1TSHRMEN1KMT2A
SCHEMBL16707469 0.68 PTGS1 (0.39) KDM4EMAPTMAPK1
SCHEMBL5119234 0.67 SCN9A (0.43) ALDH1A1TSHRMEN1KMT2AKDM4E

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-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

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-20110312939-A1 NEW CHEMICAL COMPOUNDS CCNA1, CCNT1, MKI67 MAOA 2984/4885ALDH1A1 175/4885TSHR 1287/4885
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS CCNT1, CCNA1, CCND1 MAOA 1075/4885ALDH1A1 860/4885TSHR 865/4885

“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.