SCHEMBL2041925

SCHEMBL2041925

COC(=O)c1sc(-c2ccccc2)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.58
HTT P42858 2/20 0.58
ATM Q13315 1/20 0.58
MAPT P10636 7/20 0.53
ALDH1A1 P00352 3/20 0.53
LMNA P02545 2/20 0.53
HPGD P15428 3/20 0.51
TP53 P04637 2/20 0.51
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA9 Q16790 1/20 0.47
EPHX1 P07099 1/20 0.47
POLB P06746 1/20 0.46
MAPK1 P28482 1/20 0.46
GFER P55789 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
USP30 Q70CQ3 2/20 0.45
MMP1 P03956 1/20 0.45
MMP13 P45452 1/20 0.45

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
SCHEMBL2158381 0.89 KDM4E (0.57) KDM4EHTTATMMAPTALDH1A1
SCHEMBL14250592 0.89 KDM4E (0.62) KDM4EHTTATMMAPTALDH1A1
SCHEMBL2041381 0.84 EPHX1 (0.51) KDM4EHTTMAPTALDH1A1CA12
SCHEMBL31532611 0.79 CHEK1 (0.61) TP53USP30
SCHEMBL2455405 0.76 KDM4E (0.60) KDM4EHTTATMMAPTALDH1A1
SCHEMBL4014037 0.75 EPHX1 (0.54) KDM4EHTTMAPTALDH1A1CA12
SCHEMBL27592428 0.74 KDM4E (0.55) KDM4EHTTATMMAPTALDH1A1
SCHEMBL31532613 0.74 CHEK1 (0.60) USP30
SCHEMBL31532564 0.74 CHEK1 (0.60) USP30
SCHEMBL2426017 0.74 KDM4E (0.53) KDM4EHTTATMMAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2813509-B1 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4,3-c]isoquinoline derivatives ASTRAZENECA AB (SE) 2017-02-01 EP disclosed
EP-2813509-B1 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4,3-c]isoquinoline derivatives ASTRAZENECA AB (SE) 2017-02-01 EP disclosed
EP-2721036-B1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C]ISOQUINOLINE COMPOUNDS TAKEDA GMBH (DE) 2015-07-22 EP disclosed
EP-2721036-B1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C]ISOQUINOLINE COMPOUNDS TAKEDA GMBH (DE) 2015-07-22 EP disclosed
US-9018175-B2 3,4,4a,10b-Tetrahydro-1H-thiopyrano-[44,3-c] isoquinoline derivatives TAKEDA GMBH (DE) 2015-04-28 US disclosed
US-9018175-B2 3,4,4a,10b-Tetrahydro-1H-thiopyrano-[44,3-c] isoquinoline derivatives TAKEDA GMBH (DE) 2015-04-28 US disclosed
US-9018175-B2 3,4,4a,10b-Tetrahydro-1H-thiopyrano-[44,3-c] isoquinoline derivatives TAKEDA GMBH (DE) 2015-04-28 US disclosed
EP-2813509-A1 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4,3-c]isoquinoline derivatives Takeda GmbH (DE) 2014-12-17 EP disclosed
EP-2513119-B1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-C]ISOQUINOLINE DERIVATIVES TAKEDA GMBH (DE) 2014-06-25 EP disclosed
US-20140113877-A1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C] ISOQUINOLINE COMPOUNDS TAKEDA GMBH (DE) 2014-04-24 US disclosed
WO-2012171903-A1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C]ISOQUINOLINE COMPOUNDS NYCOMED GMBH (DE) 2012-12-20 WO disclosed
WO-2012171903-A1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C]ISOQUINOLINE COMPOUNDS NYCOMED GMBH (DE) 2012-12-20 WO disclosed
US-20120289474-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-c] ISOQUINOLINE DERIVATIVES NYCOMED GMBH (DE) 2012-11-15 US disclosed
US-20120289474-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-c] ISOQUINOLINE DERIVATIVES NYCOMED GMBH (DE) 2012-11-15 US disclosed
US-20120289474-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-c] ISOQUINOLINE DERIVATIVES NYCOMED GMBH (DE) 2012-11-15 US disclosed
EP-2513119-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4, 3-c]ISOQUINOLINE DERIVATIVES Nycomed GmbH (DE) 2012-10-24 EP disclosed
US-20110210322-A1 POLYMER COMPOUND CONTAINING NITROGEN-CONTAINING HETEROCYCLIC STRUCTURE, AND COMPOSITION, SOLUTION, THIN FILM AND POLYMER LIGHT-EMITTING ELEMENT EACH CONTAINING SAME SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2011-09-01 US disclosed
WO-2011073231-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4, 3-c] ISOQUINOLINE DERIVATIVES NYCOMED GMBH (DE) 2011-06-23 WO disclosed
EP-2336215-A1 POLYMER COMPOUND CONTAINING NITROGEN-CONTAINING HETEROCYCLIC STRUCTURE, AND COMPOSITION, SOLUTION, THIN FILM AND POLYMER LIGHT-EMITTING ELEMENT EACH CONTAINING SAME Sumitomo Chemical Company, Limited (JP) 2011-06-22 EP disclosed
US-5332814-A Process for the preparation of carbacyclic nucleosides, and intermediates CIBA-GEIGY CORPORATION (US) 1994-07-26 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 (3 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-20140113877-A1 NOVEL 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO[4,3-C] ISOQUINOLINE COMPOUNDS PDE4A, PDE4B, PDE3B KDM4E 396/4885HTT 4744/4885ATM 2216/4885
US-20120289474-A1 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-c] ISOQUINOLINE DERIVATIVES PDE4A, PDE4B, PDE3B KDM4E 622/4885HTT 4630/4885ATM 2555/4885
US-20110210322-A1 POLYMER COMPOUND CONTAINING NITROGEN-CONTAINING HETEROCYCLIC STRUCTURE, AND COMPOSITION, SOLUTION, THIN FILM AND POLYMER LIGHT-EMITTING ELEMENT EACH CONTAINING SAME H1-10, RNF10, F10 KDM4E 1924/4885HTT 1161/4885ATM 1935/4885

“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.