SCHEMBL994826

SCHEMBL994826

CCOC(=O)C1CCC=CCCCCCN(Cc2ccc(OC)cc2)C(=O)[N+]2CC(OC(=O)c3ccc([N+](=O)[O-])cc3)CC2C(=O)N1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.35
▸ SMN1; SMN2 Q16637 3/20 0.35
▸ POLB P06746 2/20 0.35
▸ MAPT P10636 5/20 0.35
▸ MMP1 P03956 1/20 0.34
▸ MMP9 P14780 1/20 0.34
▸ KCNJ1 P48048 1/20 0.34
▸ KCNH2 Q12809 1/20 0.34
▸ KMT2A Q03164 3/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ LGALS1 P09382 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ TP53 P04637 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ ALOX15 P16050 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ SLC6A2 P23975 1/20 0.32
▸ SLC6A4 P31645 1/20 0.32
▸ SLC6A3 Q01959 1/20 0.32
▸ RAB9A P51151 1/20 0.32

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
SCHEMBL3526341 0.84 ALDH1A1 (0.34) ALDH1A1POLBMMP1MMP9KCNH2
SCHEMBL996970 0.82 MCHR1 (0.33) ALDH1A1POLBMAPTMMP1KCNH2
SCHEMBL3308918 0.79 MCHR1 (0.35) ALDH1A1SMN1; SMN2MAPTKCNH2KMT2A
SCHEMBL995145 0.77 MMP1 (0.34) ALDH1A1MMP1MMP9KMT2AKDM4E
SCHEMBL3314022 0.77 ALDH1A1 (0.32) ALDH1A1SMN1; SMN2MAPTKCNH2KMT2A
SCHEMBL2839916 0.76 ALDH1A1 (0.33) ALDH1A1MAPTKCNH2KDM4ECYP3A4
SCHEMBL3308959 0.71 KCNH2 (0.36) SMN1; SMN2KCNH2KMT2AMEN1HTT
SCHEMBL994824 0.70 KCNJ1 (0.33) ALDH1A1SMN1; SMN2POLBMAPTMMP1
SCHEMBL994827 0.70 KCNJ1 (0.33) ALDH1A1SMN1; SMN2POLBMAPTMMP1
SCHEMBL8239161 0.70 KCNJ1 (0.33) ALDH1A1SMN1; SMN2POLBMAPTMMP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9023808-B2 Macrocyclic inhibitors of hepatitis C virus MEDIVIR AB (SE) 2015-05-05 — — US disclosed
US-8383584-B2 HCV inhibiting macrocyclic phenylcarbamates MEDIVIR AB (SE) 2013-02-26 — — US disclosed
EP-1919899-B1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARM LTD (IE) 2011-01-19 — — EP disclosed
US-7666834-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2010-02-23 — — US disclosed
US-20100041728-A1 HCV INHIBITING MACROCYCLIC PHENYLCARBAMATES MEDIVIR AB 2010-02-18 — — US disclosed
EP-2111396-A1 HCV INHIBITING MACROCYCLIC PHENYLCARBAMATES Tibotec Pharmaceuticals Ltd. (IE) 2009-10-28 — — EP disclosed
US-20090247512-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS JANSSEN SCIENCES IRELAND UC (IE) 2009-10-01 — — US disclosed
US-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus JANSSEN SCIENCES IRELAND UC (IE) 2009-04-23 — — US disclosed
WO-2008096001-A1 HCV INHIBITING MACROCYCLIC PHENYLCARBAMATES TIBOTEC PHARMACEUTICALS LTD. (IE) 2008-08-14 — — 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-20100041728-A1 HCV INHIBITING MACROCYCLIC PHENYLCARBAMATES COPB1, HAVCR2, NOD1 ALDH1A1 922/4885SMN1; SMN2 2985/4885POLB 445/4885
US-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus HCCS, CBR1, CYP2B6 ALDH1A1 2716/4885SMN1; SMN2 4354/4885POLB 2195/4885
US-20090247512-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS CYP2A7, CYP2B6, HCCS ALDH1A1 3090/4885SMN1; SMN2 4149/4885POLB 2303/4885

“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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