SCHEMBL4439596

SCHEMBL4439596

N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Na+]

nearest known ligand 0.78

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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
THRB known ✓ P10828 7/20 0.78
THRA known ✓ P10827 4/20 0.59
PPARG known ✓ P37231 2/20 0.59
GABRP known ✓ O00591 1/20 0.59
GABRD known ✓ O14764 1/20 0.59
GABRA1 known ✓ P14867 1/20 0.59
GABRB1 known ✓ P18505 1/20 0.59
GABRG2 known ✓ P18507 1/20 0.59
GABRB3 known ✓ P28472 1/20 0.59
ADORA1 known ✓ P30542 1/20 0.59
GABRA5 known ✓ P31644 1/20 0.59
GABRA3 known ✓ P34903 1/20 0.59
GABRA2 known ✓ P47869 1/20 0.59
GABRB2 known ✓ P47870 1/20 0.59
GABRA4 known ✓ P48169 1/20 0.59
GABRE known ✓ P78334 1/20 0.59
GABRA6 known ✓ Q16445 1/20 0.59
GABRG1 known ✓ Q8N1C3 1/20 0.59
GABRG3 known ✓ Q99928 1/20 0.59
GABRQ known ✓ Q9UN88 1/20 0.59

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
Detrothyronine SCHEMBL41654 0.88 THRB (1.00) THRBMEN1KMT2ALMNAUSP2
Detrothyronine SCHEMBL29378991 0.88 THRB (1.00) THRBMEN1KMT2ALMNAUSP2
Detrothyronine SCHEMBL29684887 0.88 THRB (1.00) THRBMEN1KMT2ALMNAUSP2
SCHEMBL428139 0.87 PCNA (1.00) THRBMEN1KMT2ALMNAUSP2
SCHEMBL445767 0.87 PCNA (1.00) THRBMEN1KMT2ALMNAUSP2
SCHEMBL1487713 0.87 PCNA (1.00) THRBMEN1KMT2ALMNAUSP2
Detrothyronine SCHEMBL41655 0.86 USP2 (1.00) THRBMEN1KMT2ALMNAUSP2
Water SCHEMBL28780879 0.86 PCNA (0.97) THRBMEN1KMT2ALMNAUSP2
SCHEMBL4439595 0.86 PCNA (0.97) THRBMEN1KMT2ALMNAUSP2
Water SCHEMBL28780882 0.86 PCNA (0.97) THRBMEN1KMT2ALMNAUSP2

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-20090297566-A1 Oxygen-impervious packaging with optional oxygen scavenger, stabilized thyroid hormone compositions and methods for storing thyroid hormone pharmaceutical compositions KING PHARMACEUTICALS, INC. 2009-12-03 US disclosed
EP-1835897-A2 OXYGEN-IMPERVIOUS PACKAGING WITH OPTIONAL OXYGEN SCAVENGER, STABILIZED THYROID HORMONE COMPOSITIONS AND METHODS FOR STORING THYROID HORMONE PHARMACEUTICAL COMPOSITIONS King Pharmaceuticals Research and Development Inc. (US) 2007-09-26 EP disclosed
US-20060183804-A1 Oxygen-impervious packaging with optional oxygen scavenger, stabilized thyroid hormone compositions and methods for storing thyroid hormone pharmaceutical compositions CREDIT SUISSE AG 2006-08-17 US disclosed
WO-2006071844-A2 OXYGEN-IMPERVIOUS PACKAGING AND METHODS FOR STORING THYROID HORMONE KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2006-07-06 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-20060183804-A1 Oxygen-impervious packaging with optional oxygen scavenger, stabilized thyroid hormone compositions and methods for storing thyroid hormone pharmaceutical compositions TPO, TSHR, TRHDE THRB 7/4885THRA 4/4885PPARG 328/4885
US-20090297566-A1 Oxygen-impervious packaging with optional oxygen scavenger, stabilized thyroid hormone compositions and methods for storing thyroid hormone pharmaceutical compositions TPO, TSHR, THRA THRB 8/4885THRA 3/4885PPARG 300/4885

“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.