SCHEMBL1739610

SCHEMBL1739610

CC(C)c1nc(NCS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CCCCC(O)(O)C(=O)[O-].CC(C)c1nc(NCS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CCCCC(O)(O)C(=O)[O-].[Ca+2]

nearest known ligand 0.43

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 11)

geneUniProtsupporting neighboursconfidence
HMGCR known ✓ P04035 3/20 0.39
ABCC3 O15438 1/20 0.43
ABCC4 O15439 1/20 0.43
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
ALDH1A1 P00352 1/20 0.39
CYP3A4 P08684 1/20 0.39
PDE6D O43924 1/20 0.39
NR1I2 O75469 1/20 0.39
PDE4D Q08499 1/20 0.39

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
Zinc Ion SCHEMBL1741829 0.99 ABCC3 (0.42) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL2684321 0.99 ABCC3 (0.42) ABCC3ABCC4HMGCRHDAC1HDAC2
Tert-Butylamine SCHEMBL1739620 0.92 HMGCR (0.40) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL1740055 0.92 HMGCR (0.41) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL3971715 0.88 ABCC3 (0.38) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL19474869 0.83 ABCC3 (0.62) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL4150176 0.83 ABCC3 (0.62) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL1738989 0.82 ABCC3 (0.46) ABCC3ABCC4HMGCRHDAC1HDAC2
SCHEMBL4538040 0.82 ABCC3 (0.62) ABCC3ABCC4HMGCRHDAC1HDAC2
Zinc Ion SCHEMBL1078270 0.81 ABCC3 (0.45) ABCC3ABCC4HMGCRHDAC1HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8507513-B2 Process for the preparation of rosuvastatin salts EGIS GYOGYSZERGYAR NYILVANOSAN MUEKOEDOE RESZVENYTARSASAG (HU) 2013-08-13 US disclosed
US-20120116082-A1 PROCESS FOR THE PREPARATION OF ROSUVASTATIN SALTS EGIS GYOGYSZERGYAR NYILVANOSAN MUEKOEDOE RESZVENYTARSASAG (HU) 2012-05-10 US disclosed
EP-2389365-A1 PROCESS FOR THE PREPARATION OF ROSUVASTATIN SALTS Egis Gyógyszergyár Nyilvánosan Müködö (HU) 2011-11-30 EP disclosed
US-8040819-B2 Discovery and identification of upstream device characteristics for self-configuration of customer premises equipment CISCO TECHNOLOGY, INC. (US) 2011-10-18 US disclosed
WO-2010082072-A1 PROCESS FOR THE PREPARATION OF ROSUVASTATIN SALTS EGIS GYÓGYSZERGYÁR (HU) 2010-07-22 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-20120116082-A1 PROCESS FOR THE PREPARATION OF ROSUVASTATIN SALTS TERT, SLC30A6, HMGCR HMGCR 3/4885ABCC3 3386/4885ABCC4 3596/4885

“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.