SCHEMBL16875751

SCHEMBL16875751

CCC1(c2cc(C(=O)O)cc(-c3ccc(C)cc3F)c2)N=NN=N1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 6/20 0.41
AKR1C2 P52895 5/20 0.41
KDM1A O60341 3/20 0.41
HDAC1 Q13547 3/20 0.41
JAK2 O60674 1/20 0.40
BACE1 P56817 1/20 0.39
CTSA P10619 1/20 0.37
RARB P10826 1/20 0.37
HDAC6 Q9UBN7 1/20 0.36
PTGS2 P35354 1/20 0.36
MRGPRX4 Q96LA9 1/20 0.35
GRM2 Q14416 1/20 0.34
ALPL P05186 1/20 0.34
CA9 Q16790 1/20 0.34

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
SCHEMBL16875750 0.89 TTR (0.41) AKR1C3AKR1C2CTSARARBALPL
SCHEMBL3659205 0.83 DHODH (0.46) AKR1C3AKR1C2ALPL
SCHEMBL16195521 0.73 DHODH (0.52) AKR1C3AKR1C2JAK2PTGS2GRM2
SCHEMBL3641384 0.71 ALDH1A1 (0.53) AKR1C3AKR1C2KDM1AHDAC1JAK2
SCHEMBL2262047 0.71 KDM1A (0.59) AKR1C3AKR1C2KDM1AHDAC1JAK2
SCHEMBL408325 0.71 KDM1A (0.42) AKR1C3AKR1C2KDM1AHDAC1JAK2
SCHEMBL3072305 0.70 HDAC1 (0.46) AKR1C3AKR1C2KDM1AHDAC1JAK2
SCHEMBL18397597 0.70 AKR1C3 (0.64) AKR1C3AKR1C2JAK2HDAC6MRGPRX4
SCHEMBL3660906 0.70 DHODH (0.43) AKR1C3ALPL
SCHEMBL14931591 0.69 TTR (0.39) AKR1C3AKR1C2GRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9593128-B2 Tetrazole-substituted arylamides as P2X3 and P2X2/3 antagonists HOFFMANN-LA ROCHE INC. (US) 2017-03-14 US disclosed
US-20150191487-A1 TETRAZOLE-SUBSTITUTED ARYLAMIDES AS P2X3 AND P2X2/3 ANTAGONISTS GENENTECH, INC. (US) 2015-07-09 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-20150191487-A1 TETRAZOLE-SUBSTITUTED ARYLAMIDES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX2, P2RX5 AKR1C3 1622/4885AKR1C2 3111/4885KDM1A 2777/4885

“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.