SCHEMBL16969050

SCHEMBL16969050

COc1cc(C#N)c(NC(C)C)c(C#N)c1OC(=O)Oc1c(OC)cc(C#N)c(NC(C)C)c1C#N

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.39
MELK Q14680 2/20 0.39
POLB P06746 2/20 0.38
HPGD P15428 2/20 0.36
TP53 P04637 1/20 0.36
MAPK8 P45983 1/20 0.35
MAPK9 P45984 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
IMPDH2 P12268 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
MCL1 Q07820 1/20 0.34
LRRK2 Q5S007 1/20 0.34
KDM4E B2RXH2 2/20 0.33
GAA P10253 2/20 0.33
EGFR P00533 1/20 0.33
ERBB2 P04626 1/20 0.33
MAPT P10636 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL16969051 0.91 HPGD (0.38) ALDH1A1MELKPOLBHPGDTP53
SCHEMBL29391481 0.91 MELK (0.35) ALDH1A1MELKPOLBHPGDTP53
SCHEMBL15535519 0.91 MELK (0.35) ALDH1A1MELKPOLBHPGDTP53
SCHEMBL16969067 0.86 ALDH1A1 (0.37) ALDH1A1POLBHPGDTP53RXFP1
SCHEMBL15556957 0.84 ALDH1A1 (0.35) ALDH1A1MELKPOLBTP53RXFP1
SCHEMBL16969041 0.80 POLB (0.40) ALDH1A1POLBHPGDTDP1MEN1
SCHEMBL15536111 0.80 MELK (0.37) ALDH1A1MELKPOLBHPGDTDP1
SCHEMBL16969048 0.79 ALDH1A1 (0.43) ALDH1A1HPGDMEN1KMT2AKDM4E
SCHEMBL15535615 0.79 ALDH1A1 (0.33) ALDH1A1POLBHPGDTP53RXFP1
SCHEMBL29389268 0.79 ALDH1A1 (0.33) ALDH1A1POLBHPGDTP53RXFP1

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 7 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
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

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 ALDH1A1 42/4885MELK 3443/4885POLB 828/4885
US-20200352898-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT ALDH1A1 42/4885MELK 3443/4885POLB 828/4885
US-20190029990-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT ALDH1A1 42/4885MELK 3443/4885POLB 828/4885
US-20150218124-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT ALDH1A1 42/4885MELK 3443/4885POLB 828/4885
US-20220047540-A1 CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS COMT, PNMT, HNMT ALDH1A1 42/4885MELK 3443/4885POLB 828/4885

“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.