SCHEMBL2978841

SCHEMBL2978841

CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCN(c3nsc4ccccc34)CC2)C1

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 2/20 0.49
▸ HTR1A P08908 5/20 0.44
▸ DRD2 P14416 5/20 0.44
▸ HTR2A P28223 5/20 0.44
▸ DRD3 P35462 1/20 0.44
▸ HTR7 P34969 1/20 0.41
▸ HTR6 P50406 1/20 0.41

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
SCHEMBL2981140 0.90 CTSS (0.55) CTSSHTR1ADRD2HTR2AHTR7
SCHEMBL5252279 0.89 HTR1A (0.43) CTSSHTR1ADRD2HTR2ADRD3
SCHEMBL2985074 0.89 CTSS (0.47) CTSSHTR1ADRD2HTR2AHTR7
SCHEMBL5252008 0.84 HTR2A (0.45) CTSSHTR1ADRD2HTR2AHTR7
SCHEMBL2979193 0.83 CTSS (0.59) CTSSHTR1ADRD2HTR2A
SCHEMBL2981002 0.82 CTSS (0.54) CTSSDRD2DRD3
SCHEMBL2981307 0.79 HTR2A (0.47) CTSSHTR1ADRD2HTR2AHTR7
SCHEMBL5532546 0.75 CTSS (0.72) CTSS
SCHEMBL14107676 0.75 CTSS (0.58) CTSS
SCHEMBL5538478 0.74 CTSS (0.86) CTSS

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7772236-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2010-08-10 — — US claimed
US-20080293732-A1 Substituted pyrazoles BEAVERS MARY PAT 2008-11-27 — — US claimed
US-7429591-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2008-09-30 — — US claimed
US-7309703-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2007-12-18 — — US claimed
EP-1309591-B1 SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARM INC (US) 2007-01-24 — — EP claimed
US-20070004747-A1 Inhibiting the proteolytic activity of cathepsin S; 1-[4-(2-Amino-6-chloro-phenyl)-piperazin-1-yl]-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propan-2-ol; antiarthritic agent; autoimmune disease: lupus, rheumatoid arthritis, and asthma ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-04 — — US claimed
US-20020040020-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2002-04-04 — — US claimed
US-7772236-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2010-08-10 — — US disclosed
US-7589202-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2009-09-15 — — US disclosed
US-20080300255-A1 Substituted pyrazoles BEAVERS MARY PAT 2008-12-04 — — US disclosed
US-20080293732-A1 Substituted pyrazoles BEAVERS MARY PAT 2008-11-27 — — US disclosed
US-7452890-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2008-11-18 — — US disclosed
US-7429591-B2 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2008-09-30 — — US disclosed
EP-1309591-B1 SUBSTITUTED PYRAZOLES ORTHO MCNEIL PHARM INC (US) 2007-01-24 — — EP disclosed
US-20070010530-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-11 — — US disclosed
US-20070004738-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-04 — — US disclosed
US-20070004754-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-04 — — US disclosed
US-20070004747-A1 Inhibiting the proteolytic activity of cathepsin S; 1-[4-(2-Amino-6-chloro-phenyl)-piperazin-1-yl]-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propan-2-ol; antiarthritic agent; autoimmune disease: lupus, rheumatoid arthritis, and asthma ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-04 — — US disclosed
US-20070004755-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2007-01-04 — — US disclosed
US-20020040020-A1 Substituted pyrazoles ORTHO MCNEIL PHARMACEUTICAL, INC. 2002-04-04 — — 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 (8 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-20080293732-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20080300255-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20070004738-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20070010530-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20070004747-A1 Inhibiting the proteolytic activity of cathepsin S; 1-[4-(2-Amino-6-chloro-phenyl)-piperazin-1-yl]-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propan-2-ol; antiarthritic agent; autoimmune disease: lupus, rheumatoid arthritis, and asthma CTSS, CTSV, CTSZ CTSS 1/4885HTR1A 1721/4885DRD2 4380/4885
US-20070004754-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20070004755-A1 Substituted pyrazoles CTSS, CTSZ, CTSB CTSS 1/4885HTR1A 4383/4885DRD2 4859/4885
US-20020040020-A1 Substituted pyrazoles CTSS, CTSZ, CTSV CTSS 1/4885HTR1A 4279/4885DRD2 4815/4885

“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.

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