SCHEMBL698724

SCHEMBL698724

CC(C)(C)c1cc([N+](=O)[O-])cc(C(=O)O)c1N

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTT P42858 4/20 0.56
SMN1; SMN2 Q16637 3/20 0.56
KMT2A Q03164 2/20 0.56
MEN1 O00255 1/20 0.56
GALR3 O60755 1/20 0.56
L3MBTL1 Q9Y468 1/20 0.56
ALDH1A1 P00352 6/20 0.47
CYP3A4 P08684 2/20 0.47
ALOX15 P16050 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
LMNA P02545 1/20 0.46
MAPT P10636 2/20 0.44
TP53 P04637 1/20 0.41
POLB P06746 1/20 0.41
MAPK1 P28482 1/20 0.40
CTSV O60911 1/20 0.38
CTSL P07711 1/20 0.38
AKR1B1 P15121 1/20 0.38
KDM4E B2RXH2 1/20 0.38

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
SCHEMBL5162979 0.83 HTT (0.66) HTTSMN1; SMN2KMT2AMEN1GALR3
SCHEMBL28510713 0.81 HTT (0.56) HTTSMN1; SMN2KMT2AMEN1GALR3
SCHEMBL951664 0.79 KDM4E (0.58) HTTSMN1; SMN2KMT2AMEN1ALDH1A1
SCHEMBL6363161 0.79 ALDH1A1 (0.60) HTTSMN1; SMN2KMT2AMEN1GALR3
SCHEMBL9381233 0.78 ALDH1A1 (0.64) HTTSMN1; SMN2KMT2AALDH1A1CYP3A4
SCHEMBL12562331 0.78 ALDH1A1 (0.47) HTTSMN1; SMN2KMT2AALDH1A1CYP3A4
SCHEMBL394897 0.78 ALDH1A1 (0.58) HTTSMN1; SMN2KMT2AMEN1GALR3
SCHEMBL3888136 0.77 ALDH1A1 (0.75) HTTKMT2AMEN1ALDH1A1CYP3A4
SCHEMBL21653949 0.77 ALDH1A1 (0.58) HTTSMN1; SMN2KMT2AMEN1GALR3
SCHEMBL5161208 0.77 HTT (0.58) HTTSMN1; SMN2KMT2AMEN1GALR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102448952-B Antiviral compounds and uses thereof ABBVIE (US) 2014-10-29 CN disclosed
US-8741914-B2 Antiviral compounds and uses thereof ABBVIE INC. (US) 2014-06-03 US disclosed
US-8741914-B2 Antiviral compounds and uses thereof ABBVIE INC. (US) 2014-06-03 US disclosed
US-8741914-B2 Antiviral compounds and uses thereof ABBVIE INC. (US) 2014-06-03 US disclosed
EP-2421845-B1 ANTIVIRAL COMPOUNDS AND USES THEREOF ABBOTT LAB (US) 2013-04-17 EP disclosed
EP-2421845-B1 ANTIVIRAL COMPOUNDS AND USES THEREOF ABBOTT LAB (US) 2013-04-17 EP disclosed
CN-102448952-A Antiviral compounds and uses thereof ABBOTT LAB 2012-05-09 CN disclosed
US-20120100104-A1 Antiviral Compounds And Uses Thereof ABBOTT LABORATORIES (US) 2012-04-26 US disclosed
US-20120100104-A1 Antiviral Compounds And Uses Thereof ABBOTT LABORATORIES (US) 2012-04-26 US disclosed
US-20120100104-A1 Antiviral Compounds And Uses Thereof ABBOTT LABORATORIES (US) 2012-04-26 US disclosed
EP-2421845-A1 ANTIVIRAL COMPOUNDS AND USES THEREOF Abbott Laboratories (US) 2012-02-29 EP disclosed
WO-2010111437-A1 ANTIVIRAL COMPOUNDS AND USES THEREOF ABBOTT LABORATORIES (US) 2010-09-30 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 (1 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-20120100104-A1 Antiviral Compounds And Uses Thereof MAVS, ZC3HAV1, EIF2AK2 HTT 1918/4885SMN1; SMN2 3928/4885KMT2A 4259/4885

“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.