SCHEMBL2591631

SCHEMBL2591631

C=CCOC(=O)C(N)CSSC[C@H](N)C(=O)OCC=C.Cc1ccc(S(=O)(=O)O)cc1

nearest known ligand 0.42

Known targets — ChEMBL curated mechanism

ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 4/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2D6 P10635 4/20 0.39
MAPK1 P28482 1/20 0.39
NPSR1 Q6W5P4 1/20 0.38
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA7 P43166 1/20 0.37
CA9 Q16790 1/20 0.37
KIF11 P52732 2/20 0.36
TDP1 Q9NUW8 2/20 0.36
ALDH1A1 P00352 2/20 0.35
G6PD P11413 1/20 0.35
KDM4E B2RXH2 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34

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
SCHEMBL3677722 1.00 CYP1A2 (0.41) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL3677719 1.00 CYP1A2 (0.41) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL10347234 0.87 CYP1A2 (0.44) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL12614477 0.86 CYP1A2 (0.43) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL12614478 0.86 CYP1A2 (0.43) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL15328407 0.86 CYP1A2 (0.40) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL29400919 0.86 CYP1A2 (0.38) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL4466455 0.84 CYP1A2 (0.41) CYP1A2CYP2C9CYP2D6MAPK1NPSR1
SCHEMBL29400535 0.83 GAA (0.41) CYP1A2CYP2C9CYP2D6MAPK1CA1
SCHEMBL27511288 0.83 GAA (0.41) CYP1A2CYP2C9CYP2D6MAPK1CA1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8703907-B2 Controlled drug release from dendrimers PROLYNX LLC (US) 2014-04-22 US disclosed
US-20130123461-A1 CONTROLLED DRUG RELEASE FROM DENDRIMERS PROLYNX LLC (US) 2013-05-16 US disclosed
EP-2571496-A1 CONTROLLED DRUG RELEASE FROM DENDRIMERS Prolynx Llc (US) 2013-03-27 EP disclosed
WO-2011140376-A1 CONTROLLED DRUG RELEASE FROM DENDRIMERS PROLYNX LLC (US) 2011-11-10 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 (1 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-20130123461-A1 CONTROLLED DRUG RELEASE FROM DENDRIMERS SLC43A1, SLC47A1, SLC47A2 CYP1A2 2393/4885CYP2C9 809/4885CYP2D6 821/4885

“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.