SCHEMBL3604934

SCHEMBL3604934

CS(=O)(=O)c1ccc(NC2CC3CCC(C2)N3Cc2ccccc2)c([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 6/20 0.52
MAPT P10636 5/20 0.52
PKM P14618 1/20 0.52
RAB9A P51151 1/20 0.52
NPSR1 Q6W5P4 1/20 0.48
KMT2A Q03164 3/20 0.48
ROCK2 O75116 1/20 0.46
ARHGDIA P52565 1/20 0.46
ROCK1 Q13464 1/20 0.46
ALDH1A1 P00352 3/20 0.45
LMNA P02545 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
WNK1 Q9H4A3 2/20 0.45
HTT P42858 1/20 0.45
MEN1 O00255 2/20 0.45
OPRM1 P35372 1/20 0.45
OPRD1 P41143 1/20 0.45
OPRK1 P41145 1/20 0.45
KCNH2 Q12809 1/20 0.45

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
SCHEMBL7240972 0.85 MAPK1 (0.54) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL7240975 0.85 MAPK1 (0.54) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL1574218 0.84 MAPK1 (0.67) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL3604839 0.84 MAPK1 (0.74) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL3528450 0.81 ALDH1A1 (0.51) KMT2AALDH1A1LMNAWNK1MEN1
SCHEMBL3528454 0.81 ALDH1A1 (0.51) KMT2AALDH1A1LMNAWNK1MEN1
SCHEMBL4014383 0.78 MEN1 (0.56) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL4433054 0.76 OPRM1 (0.45) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL1573772 0.76 MAPK1 (0.61) MAPK1MAPTPKMRAB9ANPSR1
SCHEMBL3609601 0.74 GPR119 (0.64)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100010007-A1 PIPERIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR CCR5 ASTRAZENECA AB (SE) 2010-01-14 US disclosed
US-20100010007-A1 PIPERIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR CCR5 ASTRAZENECA AB (SE) 2010-01-14 US disclosed
US-7615555-B2 Piperidine derivatives as modulators of chemokine receptor CCR5 ASTRAZENECA AB (SE) 2009-11-10 US disclosed
US-7615555-B2 Piperidine derivatives as modulators of chemokine receptor CCR5 ASTRAZENECA AB (SE) 2009-11-10 US disclosed
US-7294636-B2 Chemical compounds ASTRAZENECA AB (SE) 2007-11-13 US disclosed
US-7294636-B2 Chemical compounds ASTRAZENECA AB (SE) 2007-11-13 US disclosed
US-7294636-B2 Chemical compounds ASTRAZENECA AB (SE) 2007-11-13 US disclosed
US-20070167442-A1 Chemical compounds ASTRAZENECA AB (SE) 2007-07-19 US disclosed
US-20070167442-A1 Chemical compounds ASTRAZENECA AB (SE) 2007-07-19 US disclosed
US-20070167442-A1 Chemical compounds ASTRAZENECA AB (SE) 2007-07-19 US disclosed
US-20070015788-A1 N-(3-Aryl-3-substitutedphenylpropyl) piperidines or 8-azabicyclo[3.2.1]octanes that are additionally substituted with an optionally fused 5-member N-heterocycle; the compounds are modulators of CCR5 receptor activity and are used in treating diseases such as rheumatoid arthritis ASTRAZENECA AB (SE) 2007-01-18 US disclosed
US-20070015788-A1 N-(3-Aryl-3-substitutedphenylpropyl) piperidines or 8-azabicyclo[3.2.1]octanes that are additionally substituted with an optionally fused 5-member N-heterocycle; the compounds are modulators of CCR5 receptor activity and are used in treating diseases such as rheumatoid arthritis ASTRAZENECA AB (SE) 2007-01-18 US disclosed
US-20070015788-A1 N-(3-Aryl-3-substitutedphenylpropyl) piperidines or 8-azabicyclo[3.2.1]octanes that are additionally substituted with an optionally fused 5-member N-heterocycle; the compounds are modulators of CCR5 receptor activity and are used in treating diseases such as rheumatoid arthritis ASTRAZENECA AB (SE) 2007-01-18 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 (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-20100010007-A1 PIPERIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR CCR5 CCR5, CCR2, CXCR3 MAPK1 1544/4885MAPT 3920/4885PKM 1813/4885
US-20070015788-A1 N-(3-Aryl-3-substitutedphenylpropyl) piperidines or 8-azabicyclo[3.2.1]octanes that are additionally substituted with an optionally fused 5-member N-heterocycle; the compounds are modulators of CCR5 receptor activity and are used in treating diseases such as rheumatoid arthritis CCR5, CCR2, CX3CR1 MAPK1 1411/4885MAPT 4454/4885PKM 4065/4885
US-20070167442-A1 Chemical compounds CCR5, CXCR3, CX3CR1 MAPK1 1614/4885MAPT 2915/4885PKM 1443/4885

“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.