SCHEMBL82096

SCHEMBL82096

Cc1ccc(N2CC[N+](C)([O-])CC2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB1 P08588 1/20 0.52
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
CHRNA7 P36544 2/20 0.47
CYP3A4 P08684 1/20 0.47
ALOX15 P16050 1/20 0.47
CHRNB2 P17787 1/20 0.47
NFKB1 P19838 1/20 0.47
MAPK1 P28482 1/20 0.47
CHRNA3 P32297 1/20 0.47
CHRNA4 P43681 1/20 0.47
HSD17B10 Q99714 1/20 0.47
POLB P06746 1/20 0.46
APOBEC3A P31941 1/20 0.46
PMP22 Q01453 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
HIF1A Q16665 1/20 0.46
APOBEC3G Q9HC16 1/20 0.46
DHFR P00374 1/20 0.41
AKR1C3 P42330 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
SCHEMBL3414344 0.78 ADRB1 (0.70) ADRB1MEN1KMT2AALOX15MAPK1
SCHEMBL10063748 0.78 ADRB1 (0.70) ADRB1MEN1KMT2AALOX15MAPK1
SCHEMBL7105773 0.78 ADRB1 (0.70) ADRB1MEN1KMT2AALOX15MAPK1
SCHEMBL16926328 0.74 CHRNA7 (0.46) ADRB1MEN1KMT2ACHRNA7CYP3A4
SCHEMBL4064416 0.74 ADRB1 (0.59) ADRB1MEN1KMT2AALOX15MAPK1
SCHEMBL327765 0.73 ADRB1 (0.64) ADRB1MEN1KMT2AALOX15HSD17B10
SCHEMBL18118476 0.73 ADRB1 (0.64) ADRB1MEN1KMT2AALOX15HSD17B10
Iodide SCHEMBL18741374 0.73 CHRNA7 (0.68) ADRB1MEN1KMT2ACHRNA7POLB
SCHEMBL21254005 0.73 CHRNA7 (0.44) ADRB1MEN1KMT2ACHRNA7CYP3A4
SCHEMBL17176990 0.72 ALDH1A1 (0.58) MEN1KMT2AMAPK1POLBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170260143-A1 NOVEL COMPOUNDS ASTRAZENECA AB (SE) 2017-09-14 US disclosed
US-9688640-B2 Methods of treating cancer with a pyrazole derivative ASTRAZENECA AB (SE) 2017-06-27 US disclosed
US-20150299134-A1 NOVEL COMPOUNDS ASTRAZENECA AB (SE) 2015-10-22 US disclosed
US-20140066455-A1 NOVEL COMPOUNDS ASTRAZENECA AB (SE) 2014-03-06 US disclosed
US-20120129844-A1 N-[5-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-3-YL]-4-(3,4-DIMETHYLPIPERAZIN-1-YL)BENZAMIDE AND SALTS THEREOF ASTRAZENECA AB 2012-05-24 US disclosed
US-8129391-B2 N-[5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(3,4-dimethylpiperazin-1-yl)benzamide and salts thereof ASTRAZENECA AB (SE) 2012-03-06 US disclosed
EP-2125748-B1 ACYLAMINOPYRAZOLES AS FGFR INHIBITORS ASTRAZENECA AB (SE) 2011-05-25 EP disclosed
US-20100273811-A1 N-[5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(3,4-dimethylpiperazin-1-yl)benzamide and Salts Thereof ASTRAZENECA AB 2010-10-28 US disclosed
US-7737149-B2 N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2H-pyrazol-3-yl]-4-(3,5-dimethylpiperazin-1-yl)benzamide and salts thereof ASTRAZENECA AB (SE) 2010-06-15 US disclosed
WO-2008075068-A2 ACYLAMINOPYRAZOLES AS FGFR INHIBITORS ASTRAZENECA AB (SE) 2008-06-26 WO disclosed
US-20080153812-A1 Heterocyclic amides as anticancer agents ASTRAZENECA AB (SE) 2008-06-26 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 (6 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-20100273811-A1 N-[5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(3,4-dimethylpiperazin-1-yl)benzamide and Salts Thereof PKD1, SDHA, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16 ADRB1 2033/4885MEN1 136/4885KMT2A 602/4885
US-20140066455-A1 NOVEL COMPOUNDS SLC10A1, ABCB11, CYP11B1 ADRB1 917/4885MEN1 63/4885KMT2A 3318/4885
US-20080153812-A1 Heterocyclic amides as anticancer agents HDAC1, HDAC11, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16 ADRB1 3030/4885MEN1 507/4885KMT2A 1086/4885
US-20120129844-A1 N-[5-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-3-YL]-4-(3,4-DIMETHYLPIPERAZIN-1-YL)BENZAMIDE AND SALTS THEREOF PKD1, SDHA, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16 ADRB1 2033/4885MEN1 136/4885KMT2A 602/4885
US-20170260143-A1 NOVEL COMPOUNDS SLC10A1, ABCB11, CYP11B1 ADRB1 917/4885MEN1 63/4885KMT2A 3318/4885
US-20150299134-A1 NOVEL COMPOUNDS SLC10A1, ABCB11, CYP11B1 ADRB1 917/4885MEN1 63/4885KMT2A 3318/4885

“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.