SCHEMBL9952228

SCHEMBL9952228

COc1cc([N+](=O)[O-])ccc1C#Cc1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 5/20 0.56
TDP1 Q9NUW8 1/20 0.51
CASP3 P42574 1/20 0.51
SENP8 Q96LD8 1/20 0.51
SENP7 Q9BQF6 1/20 0.51
SENP6 Q9GZR1 1/20 0.51
MAPT P10636 7/20 0.47
RECQL P46063 1/20 0.47
DUSP3 P51452 1/20 0.47
PTPN5 P54829 1/20 0.47
PTPN11 Q06124 1/20 0.47
LMNA P02545 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
HPGD P15428 2/20 0.46
MEN1 O00255 6/20 0.45
KMT2A Q03164 6/20 0.45
POLB P06746 1/20 0.45
MAPK1 P28482 1/20 0.45
PKM P14618 1/20 0.45
ALDH1A1 P00352 4/20 0.44

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
SCHEMBL3275728 0.82 CASP3 (0.55) HTTCASP3SENP8SENP7SENP6
SCHEMBL9127112 0.81 HTT (0.61) HTTTDP1MAPTRECQLDUSP3
SCHEMBL10632126 0.80 CASP3 (0.54) HTTTDP1CASP3SENP8SENP7
SCHEMBL19622953 0.79 CASP3 (0.53) HTTTDP1CASP3SENP8SENP7
SCHEMBL1465600 0.79 CASP3 (0.69) HTTTDP1CASP3SENP8SENP7
SCHEMBL6382362 0.79 ALDH1A1 (0.48) HTTCASP3SENP8SENP7SENP6
SCHEMBL7238168 0.79 HTT (0.62) HTTTDP1MAPTLMNAKMT2A
SCHEMBL16371534 0.78 HTT (0.58) HTTTDP1MAPTRECQLDUSP3
SCHEMBL15544750 0.78 HSD17B10 (0.51) HTTTDP1CASP3SENP8SENP7
SCHEMBL1644299 0.77 HTT (0.60) HTTTDP1MAPTLMNAL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9567355-B2 Hepatitis C inhibitors and uses thereof ABBVIE INC. (US) 2017-02-14 US disclosed
US-20160355530-A1 HEPATITIS C INHIBITORS AND USES THEREOF ABBVIE INC. 2016-12-08 US disclosed
US-9453007-B2 Hepatitis C inhibitors and uses thereof ABBVIE INC. (US) 2016-09-27 US disclosed
US-20160002213-A1 HEPATITIS C INHIBITORS AND USES THEREOF ABBVIE INC. 2016-01-07 US disclosed
US-9173887-B2 Hepatitis C inhibitors and uses thereof ABBVIE INC. (US) 2015-11-03 US disclosed
US-20140038919-A1 HEPATITIS C INHIBITORS AND USES THEREOF ABBVIE INC. (US) 2014-02-06 US disclosed
EP-2655362-A1 HEPATITIS C INHIBITORS AND USES THEREOF Abbvie Inc. (US) 2013-10-30 EP disclosed
WO-2012087833-A1 HEPATITIS C INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-06-28 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 (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-20160002213-A1 HEPATITIS C INHIBITORS AND USES THEREOF HAVCR2, HCCS, SLC10A1 HTT 3704/4885TDP1 3641/4885CASP3 2119/4885
US-20140038919-A1 HEPATITIS C INHIBITORS AND USES THEREOF HAVCR2, HCCS, SLC10A1 HTT 3704/4885TDP1 3641/4885CASP3 2119/4885
US-20160355530-A1 HEPATITIS C INHIBITORS AND USES THEREOF HAVCR2, HCCS, SLC10A1 HTT 3704/4885TDP1 3641/4885CASP3 2119/4885

“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.