SCHEMBL504963

SCHEMBL504963

C=CCCCN(CC=C)C(=O)OCc1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR6 P51684 1/20 0.52
PAX8 Q06710 1/20 0.52
HCAR2 Q8TDS4 1/20 0.47
LMNA P02545 1/20 0.41
TDP1 Q9NUW8 2/20 0.41
ALDH1A1 P00352 5/20 0.41
TGM2 P21980 2/20 0.40
KMT2A Q03164 2/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
MAPK1 P28482 1/20 0.40
SLC6A2 P23975 1/20 0.40
SLC6A3 Q01959 1/20 0.40
BCHE P06276 1/20 0.39
CA12 O43570 1/20 0.39
AKR1B10 O60218 1/20 0.39
AKR1B1 P15121 1/20 0.39
CA4 P22748 1/20 0.39
CA6 P23280 1/20 0.39
CA5A P35218 1/20 0.39
CA7 P43166 1/20 0.39

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
SCHEMBL15001656 0.90 CCR6 (0.56) CCR6PAX8HCAR2LMNATDP1
SCHEMBL4763402 0.89 CCR6 (0.47) CCR6PAX8HCAR2TDP1ALDH1A1
SCHEMBL541750 0.87 HCAR2 (0.51) CCR6PAX8HCAR2LMNATDP1
SCHEMBL3186219 0.85 CCR6 (0.50) CCR6PAX8HCAR2LMNATDP1
SCHEMBL10240182 0.84 CCR6 (0.55) CCR6PAX8HCAR2LMNATDP1
SCHEMBL4690235 0.83 HCAR2 (0.47) CCR6PAX8HCAR2LMNATDP1
SCHEMBL27353515 0.82 TGM2 (0.51) CCR6PAX8HCAR2LMNATDP1
SCHEMBL651119 0.82 CCR6 (0.49) CCR6PAX8HCAR2LMNATDP1
SCHEMBL21573938 0.82 ALDH1A1 (0.47) CCR6PAX8HCAR2LMNATDP1
SCHEMBL1517791 0.82 HCAR2 (0.46) CCR6PAX8HCAR2LMNATDP1

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 120 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9981969-B2 Imidazole derivatives and methods of use thereof for improving the pharmacokinetics of a drug MERCK SHARP & DOHME CORP. (US) 2018-05-29 US disclosed
US-9873671-B2 Azepane derivatives and methods of treating hepatitis B infections NOVIRA THERAPEUTICS, INC. (US) 2018-01-23 US disclosed
US-20170015629-A1 AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS NOVIRA THERAPEUTICS, INC. 2017-01-19 US disclosed
US-20170015629-A1 AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS NOVIRA THERAPEUTICS, INC. 2017-01-19 US disclosed
US-9505722-B2 Azepane derivatives and methods of treating hepatitis B infections NOVIRA THERAPEUTICS, INC. (US) 2016-11-29 US disclosed
US-9505722-B2 Azepane derivatives and methods of treating hepatitis B infections NOVIRA THERAPEUTICS, INC. (US) 2016-11-29 US disclosed
US-9339510-B2 Azepane derivatives and methods of treating hepatitis B infections NOVIRA THERAPEUTICS, INC. (US) 2016-05-17 US disclosed
US-9339510-B2 Azepane derivatives and methods of treating hepatitis B infections NOVIRA THERAPEUTICS, INC. (US) 2016-05-17 US disclosed
US-20160108048-A1 IMIDAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG MERCK SHARP & DOHME CORP. (US) 2016-04-21 US disclosed
US-20160108048-A1 IMIDAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG MERCK SHARP & DOHME CORP. (US) 2016-04-21 US disclosed
WO-2001034159-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034160-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034565-A2 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034566-A2 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034599-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034158-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034157-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034156-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2001034600-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed
WO-2000038687-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2000-07-06 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 (2 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-20170015629-A1 AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS HAVCR2, HDGF, AZI2 CCR6 1507/4885PAX8 1694/4885HCAR2 1758/4885
US-20160108048-A1 IMIDAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG CYP3A43, CYP3A4, CYP3A7 CCR6 3784/4885PAX8 4842/4885HCAR2 737/4885

“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.