SCHEMBL3874445

SCHEMBL3874445

[2H]C([2H])([2H])Oc1ccc(N)cc1C#C

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.51
KDM4E B2RXH2 5/20 0.51
USP2 O75604 2/20 0.51
MAPT P10636 5/20 0.35
GAA P10253 5/20 0.35
CYP19A1 P11511 2/20 0.35
LMNA P02545 1/20 0.35
HTT P42858 2/20 0.34
TSHR P16473 1/20 0.34
MAPK1 P28482 1/20 0.34
NR4A1 P22736 1/20 0.34
ATM Q13315 2/20 0.32
MEN1 O00255 1/20 0.32
TP53 P04637 1/20 0.32
POLB P06746 1/20 0.32
CASP1 P29466 1/20 0.32
CASP7 P55210 1/20 0.32
KMT2A Q03164 1/20 0.32
PTPN1 P18031 1/20 0.30
PTPN6 P29350 1/20 0.30

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
SCHEMBL2807310 0.87 ALDH1A1 (0.67) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL2808093 0.75 MAPT (0.54) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL14661781 0.72 ALDH1A1 (0.56) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL688670 0.69 ALDH1A1 (0.42) ALDH1A1KDM4EUSP2MAPTLMNA
SCHEMBL29642345 0.69 ALDH1A1 (0.42) ALDH1A1KDM4EUSP2MAPTLMNA
SCHEMBL2807960 0.69 ALDH1A1 (0.52) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL31184679 0.68 KDM4E (1.00) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL3817177 0.68 KDM4E (1.00) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL14662484 0.68 ALDH1A1 (0.67) ALDH1A1KDM4EUSP2MAPTGAA
SCHEMBL16178467 0.68 PTPN1 (0.42) ALDH1A1KDM4EUSP2MAPTLMNA

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090269354-A1 QUINAZOLINE DERIVATIVES AND METHODS OF TREATMENT CONCERT PHARMACEUTICALS, INC. (US) 2009-10-29 US disclosed
US-20090269354-A1 QUINAZOLINE DERIVATIVES AND METHODS OF TREATMENT CONCERT PHARMACEUTICALS, INC. (US) 2009-10-29 US disclosed
WO-2009121042-A1 QUINAZOLINE DERIVATIVES AND METHODS OF TREATMENT CONCERT PHARMACEUTICALS, INC. (US) 2009-10-01 WO 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 (1 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-20090269354-A1 QUINAZOLINE DERIVATIVES AND METHODS OF TREATMENT ABL1, FLT3, GRK5 ALDH1A1 3767/4885KDM4E 2268/4885USP2 3201/4885

“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.