SCHEMBL5454088

SCHEMBL5454088

CCCOc1ccc(C=O)c(OCCCN(C)C)c1C

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C19 P33261 1/20 0.43
ALDH1A1 P00352 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
HRH1 P35367 2/20 0.39
KDM4E B2RXH2 2/20 0.39
ADRB2 P07550 1/20 0.39
ADRB1 P08588 1/20 0.39
HTR1B P28222 1/20 0.38
THRA P10827 1/20 0.38
THRB P10828 1/20 0.38
POLB P06746 1/20 0.36
MAPT P10636 1/20 0.36
GPR55 Q9Y2T6 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
Hydrochloric Acid SCHEMBL5456693 0.99 CYP1A2 (0.42) CYP1A2CYP2D6CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL5456536 0.93 ADRB2 (0.45) ALDH1A1SMN1; SMN2HRH1KDM4EADRB2
Hydrochloric Acid SCHEMBL5450232 0.92 ADRB2 (0.44) ALDH1A1SMN1; SMN2HRH1KDM4EADRB2
SCHEMBL5454243 0.89 ALDH1A1 (0.43) ALDH1A1SMN1; SMN2KDM4EPOLBMAPT
SCHEMBL11684336 0.86 GAA (0.46) CYP1A2CYP2C19ALDH1A1SMN1; SMN2KDM4E
SCHEMBL17242146 0.84 CYP1A2 (0.44) CYP1A2CYP2D6CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL5443168 0.83 HPGD (0.37) ALDH1A1SMN1; SMN2KDM4EMAPT
SCHEMBL5446680 0.82 ALDH1A1 (0.36) ALDH1A1SMN1; SMN2KDM4EMAPT
SCHEMBL5444761 0.82 ERN1 (0.40) ALDH1A1SMN1; SMN2KDM4EMAPT
SCHEMBL5452274 0.82 EGFR (0.41) ALDH1A1SMN1; SMN2KDM4EPOLBMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2007506661-A 2007-03-22 JP claimed
US-20070037846-A1 Pyrazolidinedione derivatives ACTELION PHARMACEUTICALS, LTD. (CH) 2007-02-15 US claimed
EP-1638540-A2 PYRAZOLIDINEDIONE DERIVATIVES AND THEIR USE AS PLATELET AGGREGATION INHIBITORS Actelion Pharmaceuticals Ltd. (CH) 2006-03-29 EP claimed
WO-2005000281-A2 PYRAZOLIDINEDIONE DERIVATIVES AND THEIR USE AS PLATELET AGGREGATION INHIBITORS ACTELION PHARMACEUTICALS LTD. (CH) 2005-01-06 WO claimed
US-20070037846-A1 Pyrazolidinedione derivatives ACTELION PHARMACEUTICALS, LTD. (CH) 2007-02-15 US disclosed
EP-1638540-A2 PYRAZOLIDINEDIONE DERIVATIVES AND THEIR USE AS PLATELET AGGREGATION INHIBITORS Actelion Pharmaceuticals Ltd. (CH) 2006-03-29 EP disclosed
WO-2005000281-A2 PYRAZOLIDINEDIONE DERIVATIVES AND THEIR USE AS PLATELET AGGREGATION INHIBITORS ACTELION PHARMACEUTICALS LTD. (CH) 2005-01-06 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-20070037846-A1 Pyrazolidinedione derivatives P2RY1, P2RY4, P2RY2 CYP1A2 456/4885CYP2D6 1005/4885CYP2C19 151/4885

“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.