SCHEMBL3226503

SCHEMBL3226503

CC(C)(C)n1nc(CCC=O)cc1-c1cccs1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC16A3 O15427 1/20 0.37
SLC16A1 P53985 1/20 0.37
MCTS1 Q9ULC4 1/20 0.37
CA12 O43570 2/20 0.35
CA9 Q16790 2/20 0.35
ALDH1A1 P00352 6/20 0.34
KDM4E B2RXH2 5/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
HTT P42858 3/20 0.33
USP2 O75604 2/20 0.33
ALOX15 P16050 2/20 0.33
CASP1 P29466 2/20 0.33
CASP7 P55210 2/20 0.33
HSD17B10 Q99714 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
PDE4A P27815 1/20 0.32
PDE4B Q07343 1/20 0.32
PDE4C Q08493 1/20 0.32
PDE4D Q08499 1/20 0.32
ERN1 O75460 1/20 0.32

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
SCHEMBL27775476 0.83 SLC16A3 (0.39) SLC16A3SLC16A1MCTS1CA12CA9
SCHEMBL3231248 0.79 P2RY6 (0.45) SLC16A3SLC16A1MCTS1CA9SMN1; SMN2
SCHEMBL3234352 0.78 CNR1 (0.42) CA9ALDH1A1KDM4EL3MBTL1HTT
SCHEMBL3226516 0.75 NR1H4 (0.36) CA9ALDH1A1KDM4EL3MBTL1HTT
SCHEMBL3231170 0.74 HDAC6 (0.38) SLC16A3SLC16A1MCTS1ALDH1A1KDM4E
SCHEMBL3222430 0.74 SLC16A3 (0.40) SLC16A3SLC16A1MCTS1
SCHEMBL18195132 0.74 ALDH1A1 (0.49) CA12CA9ALDH1A1KDM4EL3MBTL1
SCHEMBL3228459 0.72 DRD4 (0.52) MAPT
SCHEMBL18195118 0.70 KDM4E (0.55) ALDH1A1KDM4EL3MBTL1HTTHSD17B10
SCHEMBL3227548 0.69 MAPT (0.49) ALDH1A1KDM4ESMN1; SMN2POLBMEN1

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
CN-101663289-B Piperazinyl-propyl-pyrazole derivatives as dopamine d4 receptor antagonists, and pharmaceutical compositions containing the same KOREA RES INST CHEM TECH 2014-07-23 CN disclosed
US-8372844-B2 Piperazinyl-propyl-pyrazole derivatives as dopamine D4 receptor antagonists, and pharmaceutical compositions containing the same KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2013-02-12 US disclosed
US-20120209001-A1 PIPERAZINYL-PROPYL-PYRAZOLE DERIVATIVES AS DOPAMINE D4 RECEPTOR ANTAGONISTS, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2012-08-16 US disclosed
US-8236806-B2 Piperazinyl-propyl-pyrazole derivatives as dopamine D4 receptor antagonists, and pharmaceutical compositions containing the same KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2012-08-07 US disclosed
US-20100063286-A1 PIPERAZINYL-PROPYL-PYRAZOLE DERIVATIVES AS DOPAMINE D4 RECEPTOR ANTAGONISTS, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2010-03-11 US disclosed
CN-101663289-A Piperazinyl-propyl-pyrazole derivatives and the pharmaceutical composition that comprises them as dopamine d 4 receptor antagonists KOREA RES INST CHEM TECH 2010-03-03 CN disclosed
WO-2008108517-A2 PIPERAZINYL-PROPYL-PYRAZOLE DERIVATIVES AS DOPAMINE D4 RECEPTOR ANTAGONISTS, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2008-09-12 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 (2 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-20120209001-A1 PIPERAZINYL-PROPYL-PYRAZOLE DERIVATIVES AS DOPAMINE D4 RECEPTOR ANTAGONISTS, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME HTR3B, HTR3C, HTR3D SLC16A3 1959/4885SLC16A1 4037/4885MCTS1 4363/4885
US-20100063286-A1 PIPERAZINYL-PROPYL-PYRAZOLE DERIVATIVES AS DOPAMINE D4 RECEPTOR ANTAGONISTS, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME HTR3B, HTR3C, HTR3D SLC16A3 1959/4885SLC16A1 4037/4885MCTS1 4363/4885

“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.