SCHEMBL16628631

SCHEMBL16628631

NC([O-])=S.[Ca+2].[O-]C(=S)N(c1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12

nearest known ligand 0.50

Known targets — ChEMBL curated mechanism

GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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
ALDH1A1 P00352 5/20 0.50
GAA P10253 5/20 0.50
KDM4E B2RXH2 4/20 0.50
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
MAPT P10636 2/20 0.50
SIGMAR1 Q99720 6/20 0.41
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
ALOX12 P18054 1/20 0.37
CYP2C19 P33261 1/20 0.37
PTPN1 P18031 3/20 0.35
HTT P42858 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
MCL1 Q07820 1/20 0.32
HDAC1 Q13547 1/20 0.30
HDAC7 Q8WUI4 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
SCHEMBL16628641 0.97 ALDH1A1 (0.50) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628392 0.80 HPRT1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628505 0.79 ALDH1A1 (0.47) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628639 0.79 ALDH1A1 (0.47) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628630 0.79 ALDH1A1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628402 0.77 HPRT1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL8401571 0.77 SIGMAR1 (0.48) ALDH1A1GAAKDM4EMEN1KMT2A
Potassium Ion SCHEMBL16628638 0.76 ALDH1A1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628640 0.76 ALDH1A1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A
SCHEMBL16628502 0.76 ALDH1A1 (0.42) ALDH1A1GAAKDM4EMEN1KMT2A

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
EP-2860170-B1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE OSAKA ORGANIC CHEMICAL IND LTD (JP) 2019-08-28 EP disclosed
US-9670129-B2 Process for preparing 4-hydroxybutyl acrylate OSAKA ORGANIC CHEMICAL INDUSTRY LTD. (JP) 2017-06-06 US disclosed
US-20150126766-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE OSAKA ORGANIC CHEMICAL INDUSTRY LTD. (JP) 2015-05-07 US disclosed
EP-2860170-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE Osaka Organic Chemical Ind., Ltd. (JP) 2015-04-15 EP 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-20150126766-A1 PROCESS FOR PREPARING 4-HYDROXYBUTYL ACRYLATE LTB4R2, LTA4H, LTB4R ALDH1A1 261/4885GAA 4449/4885KDM4E 3193/4885

“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.