SCHEMBL5227439

SCHEMBL5227439

NC(=O)c1ccc(-c2ccccc2)c(OCc2ccccc2)c1

nearest known ligand 0.67

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RXRA P19793 2/20 0.59
RXRB P28702 2/20 0.59
RXRG P48443 2/20 0.59
PARP10 Q53GL7 1/20 0.57
PARP1 P09874 1/20 0.54
CYP11B1 P15538 3/20 0.52
CYP11B2 P19099 3/20 0.52
CYP19A1 P11511 1/20 0.52
PTGER1 P34995 5/20 0.50
SMPD1 P17405 2/20 0.50
KDM4E B2RXH2 1/20 0.50
HDAC1 Q13547 1/20 0.50
HDAC8 Q9BY41 1/20 0.50
HDAC6 Q9UBN7 1/20 0.50
PTGER4 P35408 1/20 0.49
PTGER3 P43115 1/20 0.49
PTGER2 P43116 1/20 0.49

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
SCHEMBL3798678 0.88 RXRA (0.71) RXRARXRBRXRGPTGER1
SCHEMBL4278858 0.85 PARP10 (0.64) RXRAPARP10PARP1SMPD1KDM4E
SCHEMBL34465358 0.85 PARP10 (0.64) RXRAPARP10PARP1SMPD1KDM4E
SCHEMBL1667780 0.83 PTGER1 (0.72) RXRARXRBRXRGPARP10PARP1
SCHEMBL3973587 0.83 MKNK1 (0.48) RXRARXRBRXRGPARP10CYP11B1
SCHEMBL23629037 0.82 PARP10 (0.60) RXRAPARP10PARP1SMPD1KDM4E
SCHEMBL3974889 0.82 MKNK1 (0.47) RXRARXRBRXRGPARP10CYP11B1
SCHEMBL3973609 0.82 MKNK1 (0.47) RXRARXRBRXRGPARP10CYP11B1
SCHEMBL4270566 0.81 SMPD1 (0.73) RXRAPARP10SMPD1KDM4EHDAC1
SCHEMBL71773 0.81 PARP10 (0.59) RXRARXRBRXRGPARP10PARP1

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
EP-1339701-B1 HETEROARYL ALKYL PIPERAZINE DERIVATIVES AS FATTY ACID OXIDATION INHIBITORS CV THERAPEUTICS INC (US) 2007-02-14 EP disclosed
US-6849632-B2 Heteroaryl alkyl piperazine derivatives CV THERAPEUTICS, INC. (US) 2005-02-01 US disclosed
US-20040192702-A1 Heteroaryl alkyl piperazine derivatives ZABLOCKI JEFF (US) 2004-09-30 US disclosed
US-20040029889-A1 Heteroaryl alkyl piperazine derivatives as fatty acid oxidation inhibitors CV THERAPEUTICS, INC. 2004-02-12 US disclosed
US-20030216409-A1 Heteroaryl alkyl piperazine derivatives CV THERAPEUTICS, INC. 2003-11-20 US disclosed
EP-1339701-A1 HETEROARYL ALKYL PIPERAZINE DERIVATIVES AS FATTY ACID OXIDATION INHIBITORS CV THERAPEUTICS, INC. (US) 2003-09-03 EP disclosed
WO-2002064576-A1 HETEROARYL ALKYL PIPERAZINE DERIVATIVES AS FATTY ACID OXIDATION INHIBITORS CV THERAPEUTICS, INC. (US) 2002-08-22 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 (3 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-20040029889-A1 Heteroaryl alkyl piperazine derivatives as fatty acid oxidation inhibitors CPT1B, CPT1A, ALOX15 RXRA 2496/4885RXRB 2588/4885RXRG 3159/4885
US-20040192702-A1 Heteroaryl alkyl piperazine derivatives ATP2A1, CPT1B, ATP2A3 RXRA 4120/4885RXRB 4172/4885RXRG 4592/4885
US-20030216409-A1 Heteroaryl alkyl piperazine derivatives ATP2A1, CPT1B, ATP2A3 RXRA 4120/4885RXRB 4172/4885RXRG 4592/4885

“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.