SCHEMBL15535684

SCHEMBL15535684

COc1cc(C#N)c(Br)c(C#N)c1OC(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 4/20 0.38
MTNR1B P49286 4/20 0.38
ALDH1A1 P00352 1/20 0.36
TP53 P04637 1/20 0.36
HPGD P15428 1/20 0.36
AAK1 Q2M2I8 2/20 0.33
PTPN1 P18031 1/20 0.32
ELANE P08246 1/20 0.32
IMPDH2 P12268 1/20 0.32
GPR35 Q9HC97 1/20 0.31
TSHR P16473 1/20 0.31
APOBEC3A P31941 1/20 0.31
HTT P42858 1/20 0.31
APOBEC3G Q9HC16 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
CYP2C9 P11712 1/20 0.31
SRC P12931 1/20 0.31
KCNH2 Q12809 1/20 0.31
MAOA P21397 1/20 0.30

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
SCHEMBL15535233 0.83 ALDH1A1 (0.40) ALDH1A1TP53HPGDPTPN1IMPDH2
SCHEMBL15535519 0.80 MELK (0.35) ALDH1A1TP53HPGDAAK1IMPDH2
SCHEMBL29391481 0.80 MELK (0.35) ALDH1A1TP53HPGDAAK1IMPDH2
SCHEMBL15535154 0.79 HPGD (0.38) ALDH1A1TP53HPGDTSHRHTT
SCHEMBL15534880 0.78 TP53 (0.39) ALDH1A1TP53HPGDTSHRHTT
SCHEMBL29391508 0.78 ALDH1A1 (0.39) ALDH1A1HPGDLMNASRC
SCHEMBL29389268 0.78 ALDH1A1 (0.33) ALDH1A1TP53HPGDAAK1HTT
SCHEMBL15535829 0.78 ALDH1A1 (0.39) ALDH1A1HPGDLMNASRC
SCHEMBL15535615 0.78 ALDH1A1 (0.33) ALDH1A1TP53HPGDAAK1HTT
SCHEMBL29392437 0.78 KDM4E (0.40) ALDH1A1HPGDTSHRMAPT

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
US-20220047540-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORP (FI) 2022-02-17 US disclosed
US-20200352898-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORP (FI) 2020-11-12 US disclosed
US-20190029990-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORP (FI) 2019-01-31 US disclosed
US-20170165219-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORP (FI) 2017-06-15 US disclosed
CN-104334525-B catechol O-methyltransferase activity inhibiting compounds 奥赖恩公司 2017-05-10 CN disclosed
EP-2855426-B1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORP (FI) 2017-01-04 EP disclosed
US-9458128-B2 Catechol O-methyltransferase activity inhibiting compounds ORION CORPORATION (FI) 2016-10-04 US disclosed
US-20150218124-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORPORATION (FI) 2015-08-06 US disclosed
EP-2855426-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS Orion Corporation (FI) 2015-04-08 EP disclosed
WO-2013175053-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS ORION CORPORATION (FI) 2013-11-28 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 (5 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-20170165219-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT MTNR1A 87/4885MTNR1B 99/4885ALDH1A1 42/4885
US-20200352898-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT MTNR1A 87/4885MTNR1B 99/4885ALDH1A1 42/4885
US-20190029990-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT MTNR1A 87/4885MTNR1B 99/4885ALDH1A1 42/4885
US-20150218124-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT MTNR1A 87/4885MTNR1B 99/4885ALDH1A1 42/4885
US-20220047540-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT MTNR1A 87/4885MTNR1B 99/4885ALDH1A1 42/4885

“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.