SCHEMBL2818858

SCHEMBL2818858

COCc1ccc(C(=O)[O-])cn1.[Na+]

nearest known ligand 0.44

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 14)

geneUniProtsupporting neighboursconfidence
CA1 known ✓ P00915 7/20 0.44
CA2 known ✓ P00918 7/20 0.44
P4HTM Q9NXG6 2/20 0.41
MAPK1 P28482 2/20 0.38
HCAR3 P49019 2/20 0.37
NNMT P40261 1/20 0.37
MAPT P10636 1/20 0.36
KDM4E B2RXH2 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
HRH3 Q9Y5N1 1/20 0.36
RXRA P19793 1/20 0.36
MEN1 O00255 1/20 0.35
AHR P35869 1/20 0.35
KMT2A Q03164 1/20 0.35

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
SCHEMBL14480242 0.84 L3MBTL1 (0.43) MAPK1HCAR3NNMTMAPTL3MBTL1
SCHEMBL31003231 0.84 L3MBTL1 (0.43) MAPK1HCAR3NNMTMAPTL3MBTL1
SCHEMBL1680993 0.83 MAPT (0.53) P4HTMMAPK1HCAR3MAPTKDM4E
SCHEMBL1439028 0.81 MAPK1 (0.59) CA1CA2MAPK1MAPTKDM4E
SCHEMBL2818852 0.81 MAPT (0.51) P4HTMMAPK1HCAR3MAPTKDM4E
SCHEMBL31480792 0.81 NNMT (0.57) CA1CA2MAPK1NNMTKDM4E
SCHEMBL3949487 0.79 KMT2A (0.43) MAPK1HCAR3KDM4EKMT2A
SCHEMBL18397185 0.79 GSK3B (0.49) MAPK1HCAR3NNMTMAPTHRH3
SCHEMBL3950709 0.79 BAZ2B (0.49) P4HTMHCAR3MAPTMEN1AHR
SCHEMBL22912516 0.78 CA12 (0.53) CA1CA2MAPK1MAPTL3MBTL1

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-20100256165-A1 LARGE CONDUCTANCE CALCIUM-ACTIVATED K CHANNEL OPENER HONGU MITSUYA 2010-10-07 US disclosed
US-7759373-B2 Large conductance calcium-activated K channel opener MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-20 US disclosed
US-20040127527-A1 Large conductance calcium-activated k channel opener MITSUBISHI TANABE PHARMA CORPORATION (JP) 2004-07-01 US disclosed
EP-1432690-A2 IMIDAZOLE, THIAZOLE AND OXAZOLE DERIVATIVES AND THEIR USE FOR THE MANUFACTURE OF A MEDICAMENT FOR THE TREATMENT AND/OR PREVENTION OF POLLAKIURIA OR URINARY INCONTINENCE Tanabe Seiyaku Co., Ltd. (JP) 2004-06-30 EP disclosed
WO-2002083111-A2 IMIDAZOLE, THIAZOLE AND OXAZOLE DERIVATIVES AND THEIR USE FOR THE MANUFACTURE OF A MEDICAMENT FOR THE TREATMENT AND/OR PREVENTION OF POLLAKIURIA OR URINARY INCONTINENCE TANABE SEIYAKU CO., LTD. (JP) 2002-10-24 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-20100256165-A1 LARGE CONDUCTANCE CALCIUM-ACTIVATED K CHANNEL OPENER KCNN3, KCNN2, KCNN1 CA1 587/4885CA2 131/4885P4HTM 3242/4885
US-20040127527-A1 Large conductance calcium-activated k channel opener KCNN1, KCNN4, KCNN3 CA1 541/4885CA2 146/4885P4HTM 3442/4885

“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.