SCHEMBL5451031

SCHEMBL5451031

COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)Cc3ccccc3)c(C(C(=O)O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c1)C2

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
HPGD P15428 3/20 0.42
PTGDR2 Q9Y5Y4 8/20 0.40
KMT2A Q03164 2/20 0.38
NPC1 O15118 1/20 0.38
MEN1 O00255 1/20 0.38
TSHR P16473 2/20 0.38
GAA P10253 1/20 0.37
ALOX15 P16050 1/20 0.37
HTR2C P28335 1/20 0.37
TMEM97 Q5BJF2 1/20 0.37
SIGMAR1 Q99720 1/20 0.37
OPRM1 P35372 1/20 0.36
OPRD1 P41143 1/20 0.36
OPRK1 P41145 1/20 0.36
HTT P42858 1/20 0.36
CYP2C9 P11712 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
SCHEMBL5458049 0.93 TSHR (0.38) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5452215 0.92 LMNA (0.39) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5458929 0.92 ALDH1A1 (0.39) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5459679 0.89 KMT2A (0.37) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5459211 0.88 ALDH1A1 (0.52) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5446219 0.81 KMT2A (0.45) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5456768 0.80 KMT2A (0.45) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5445292 0.79 TSHR (0.45) ALDH1A1HPGDPTGDR2KMT2ANPC1
SCHEMBL5458935 0.78 GAA (0.43) ALDH1A1PTGDR2KMT2ANPC1TSHR
SCHEMBL5458214 0.78 LMNA (0.50) ALDH1A1HPGDPTGDR2KMT2ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070010526-A1 Therapeutic isoquinoline compounds ASTRAZENECA AB (SE) 2007-01-11 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 (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-20070010526-A1 Therapeutic isoquinoline compounds HTR1B, HTR1D, HTR1A ALDH1A1 816/4885HPGD 918/4885PTGDR2 254/4885

“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.