SCHEMBL1981685

SCHEMBL1981685

CC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(Br)n(C3CCCC3)c2c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.36
ATM Q13315 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC8 Q9BY41 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
L3MBTL1 Q9Y468 2/20 0.35
ALOX15 P16050 2/20 0.35
TSHR P16473 1/20 0.35
HTT P42858 1/20 0.35
SCN9A Q15858 6/20 0.35
GABRA1 P14867 1/20 0.34
GABRG2 P18507 1/20 0.34
GABRB3 P28472 1/20 0.34
GABRA3 P34903 1/20 0.34
GABRA2 P47869 1/20 0.34
MAPK1 P28482 1/20 0.34
HPD P32754 2/20 0.34
OPRM1 P35372 1/20 0.34

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
SCHEMBL1981364 0.89 SCN9A (0.41) HDAC1HDAC8HDAC6ALOX15SCN9A
SCHEMBL27691782 0.84 SRD5A1 (0.35) ALDH1A1NPSR1HDAC1HDAC8HDAC6
SCHEMBL3094367 0.83 RHEB (0.37) ALDH1A1NPSR1HDAC1HDAC8HDAC6
SCHEMBL1955922 0.83 L3MBTL1 (0.48) ALDH1A1SMN1; SMN2L3MBTL1SCN9AHPD
SCHEMBL14735729 0.82 PRKCA (0.39) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1
SCHEMBL1980568 0.82 PRKCA (0.39) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1
SCHEMBL3098417 0.82 ALDH1A1 (0.37) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1
SCHEMBL5443997 0.80 ALDH1A1 (0.39) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1
SCHEMBL27967737 0.78 SCN9A (0.37) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1
SCHEMBL391724 0.78 ALDH1A1 (0.41) ALDH1A1ATMSMN1; SMN2NPSR1HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2331554-B1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS JANSSEN R & D IRELAND (IE) 2013-03-06 EP disclosed
EP-2331554-B1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS JANSSEN R & D IRELAND (IE) 2013-03-06 EP disclosed
US-8357687-B2 Macrocyclic indole derivatives useful as hepatitis C virus inhibitors TIBOTEC PHARMACEUTICALS (IE) 2013-01-22 US disclosed
US-8357687-B2 Macrocyclic indole derivatives useful as hepatitis C virus inhibitors TIBOTEC PHARMACEUTICALS (IE) 2013-01-22 US disclosed
US-8357687-B2 Macrocyclic indole derivatives useful as hepatitis C virus inhibitors TIBOTEC PHARMACEUTICALS (IE) 2013-01-22 US disclosed
CN-102124012-A Macrocyclic indole derivatives useful as hepatitis C virus inhibitors TIBOTEC PHARM LTD 2011-07-13 CN disclosed
US-20110152279-A1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2011-06-23 US disclosed
US-20110152279-A1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2011-06-23 US disclosed
US-20110152279-A1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2011-06-23 US disclosed
WO-2010018233-A1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS TIBOTEC PHARMACEUTICALS (IE) 2010-02-18 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-20110152279-A1 MACROCYCLIC INDOLE DERIVATIVES USEFUL AS HEPATITIS C VIRUS INHIBITORS IDO1, IDO2, ZC3HAV1 ALDH1A1 1544/4885ATM 3593/4885SMN1; SMN2 4725/4885

“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.