SCHEMBL2879593

SCHEMBL2879593

CCC(=C(C#N)C(=O)O)c1ccc(C#N)cc1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.45
TDP1 Q9NUW8 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
CA1 P00915 2/20 0.44
CA2 P00918 2/20 0.44
RAB9A P51151 1/20 0.44
ALDH1A1 P00352 1/20 0.43
MAPT P10636 1/20 0.43
ESR1 P03372 2/20 0.41
SLC6A3 Q01959 1/20 0.40
CTBP2 P56545 1/20 0.40
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
CYP2A6 P11509 1/20 0.39
NPC1 O15118 1/20 0.38

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
SCHEMBL2879590 1.00 GSK3B (0.45) GSK3BTDP1L3MBTL1CA1CA2
SCHEMBL29119424 0.87 ALDH1A1 (0.44) TDP1CA1CA2ALDH1A1MAPT
SCHEMBL11049883 0.85 ESR1 (0.55) ALDH1A1MAPTESR1SLC6A3MEN1
SCHEMBL19357469 0.85 ALDH1A1 (0.47) RAB9AALDH1A1MAPTESR1
SCHEMBL19357468 0.85 ALDH1A1 (0.47) RAB9AALDH1A1MAPTESR1
SCHEMBL17387472 0.84 HTT (0.41) GSK3BL3MBTL1CA1CA2ALDH1A1
SCHEMBL17387473 0.84 HTT (0.41) GSK3BL3MBTL1CA1CA2ALDH1A1
SCHEMBL27352443 0.81 NR1I2 (0.59) GSK3BCA1CA2RAB9AESR1
SCHEMBL226431 0.81 NR1I2 (0.59) GSK3BCA1CA2RAB9AESR1
SCHEMBL947272 0.75 FFAR1 (0.50) RAB9AMAPTESR1MEN1KMT2A

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-7691854-B2 Dihydropyridine derivatives for use as human neutrophil elastase inhibitors BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-04-06 US disclosed
EP-1554246-B1 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS BAYER HEALTHCARE AG (DE) 2007-08-22 EP disclosed
US-20070167406-A1 Dihydropyridine derivatives for use as human neutrophil elastase inhibitors BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2007-07-19 US disclosed
US-7230017-B2 Dihydropyridinone derivatives BAYER HEALTHCARE AG (DE) 2007-06-12 US disclosed
US-20060100207-A1 Dihydropyridinone derivatives BAYER HEALTHCARE AG (DE) 2006-05-11 US disclosed
EP-1554246-A2 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS Bayer HealthCare AG (DE) 2005-07-20 EP disclosed
WO-2004020410-A2 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS BAYER HEALTHCARE AG (DE) 2004-03-11 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-20060100207-A1 Dihydropyridinone derivatives TNNI3, DHPS, TNNT2 GSK3B 2024/4885TDP1 4031/4885L3MBTL1 4385/4885
US-20070167406-A1 Dihydropyridine derivatives for use as human neutrophil elastase inhibitors SERPINB1, ELANE, MPO GSK3B 4418/4885TDP1 2339/4885L3MBTL1 4487/4885

“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.