SCHEMBL5063149

SCHEMBL5063149

Cc1ccc(C(=O)O)cc1CC[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.55
CASP6 P55212 1/20 0.44
MRGPRX4 Q96LA9 1/20 0.43
ALDH1A1 P00352 3/20 0.42
HCAR3 P49019 6/20 0.41
LMNA P02545 2/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C19 P33261 1/20 0.40
CES2 O00748 1/20 0.40
CES1 P23141 1/20 0.40
POLB P06746 3/20 0.40
TDP1 Q9NUW8 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL27313061 0.84 TSHR (0.58) TSHRCASP6MRGPRX4ALDH1A1HCAR3
SCHEMBL27637429 0.83 MRGPRX4 (0.51) TSHRMRGPRX4ALDH1A1CYP1A2POLB
SCHEMBL27754168 0.83 POLB (0.47) TSHRCASP6ALDH1A1HCAR3LMNA
SCHEMBL27905721 0.82 ALDH1A1 (0.42) TSHRALDH1A1LMNACYP1A2CYP3A4
SCHEMBL27826347 0.81 MRGPRX4 (0.44) TSHRCASP6MRGPRX4ALDH1A1HCAR3
SCHEMBL27634015 0.81 TSHR (0.49) TSHRCASP6ALDH1A1LMNACYP1A2
SCHEMBL2001751 0.81 LMNA (0.55) TSHRCASP6ALDH1A1HCAR3LMNA
SCHEMBL27845365 0.81 HCAR3 (0.58) ALDH1A1HCAR3MEN1KMT2A
SCHEMBL27664713 0.80 CASP6 (0.42) TSHRCASP6ALDH1A1HCAR3LMNA
SCHEMBL27630869 0.79 HTR7 (0.46) TSHRCASP6ALDH1A1HCAR3LMNA

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-20080125358-A1 Methods for Chk2 inhibitor patient selection UNIVERSITY OF MASSACHUSETTS MEDICAL SCHOOL 2008-05-29 US disclosed
CN-1088702-C Disubstituted bicyclic heterocycles, their production and use as medicaments BOEHRINGER INGELHEIM PHARMA (DE) 2002-08-07 CN disclosed
CN-1248251-A Disubstituted bicyclic heterocycles, their production and use as medicaments BOEHRINGER INGELHEIM PHARMA (DE) 2000-03-22 CN 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-20080125358-A1 Methods for Chk2 inhibitor patient selection CHEK2, CHEK1, TP53 TSHR 1518/4885CASP6 724/4885MRGPRX4 4341/4885

“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.