SCHEMBL872023

SCHEMBL872023

O=C([O-])c1cc(Cl)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

nearest known ligand 0.39

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
CA1 known ✓ P00915 4/20 0.39
CA2 known ✓ P00918 4/20 0.39
CA4 known ✓ P22748 2/20 0.39
THRB known ✓ P10828 1/20 0.30
PTGS2 known ✓ P35354 1/20 0.30
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
POLB P06746 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
MEN1 O00255 1/20 0.30
GMNN O75496 1/20 0.30
USP2 O75604 1/20 0.30
LMNA P02545 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
GAA P10253 1/20 0.30
MAPT P10636 1/20 0.30
CYP2C9 P11712 1/20 0.30
TSHR P16473 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
Benzenepentacarboxylic Acid SCHEMBL9181392 0.84 CA2 (0.46) CA1CA2CA4KDM4EALDH1A1
SCHEMBL9420599 0.79 CA2 (0.42) CA1CA2CA4KDM4EALDH1A1
Benzenepentacarboxylic Acid SCHEMBL28758927 0.79 CA1 (0.42) CA1CA2CA4KDM4EALDH1A1
SCHEMBL5878782 0.75 CA1 (0.44) CA1CA2CA4KDM4EALDH1A1
SCHEMBL8879916 0.74 SMN1; SMN2 (0.40) CA1CA2CA4KDM4EALDH1A1
SCHEMBL29637852 0.74 AKR1C4 (0.50) CA1CA2ALDH1A1HPGDPOLB
SCHEMBL9625563 0.71 TSHR (0.48) CA1CA2KDM4EALDH1A1HPGD
SCHEMBL29637851 0.71 TSHR (0.48) CA1CA2KDM4EALDH1A1HPGD
SCHEMBL8879799 0.71 KDM4E (0.48) CA1CA2CA4KDM4EALDH1A1
Potassium Ion SCHEMBL1301824 0.70 ALDH1A1 (0.42) CA1CA2CA4ALDH1A1HPGD

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-20130243741-A1 RENILLA/GAUSSIA TRANSFECTED CELLS AS A LIGHT SOURCE FOR IN-SITU PHOTODYNAMIC THERAPY OF CANCER KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2013-09-19 US claimed
WO-2012040105-A2 RENILLA/GAUSSIA TRANSFECTED CELLS AS A LIGHT SOURCE FOR IN-SITU PHOTODYNAMIC THERAPY OF CANCER KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2012-03-29 WO claimed
US-20130243741-A1 RENILLA/GAUSSIA TRANSFECTED CELLS AS A LIGHT SOURCE FOR IN-SITU PHOTODYNAMIC THERAPY OF CANCER KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2013-09-19 US disclosed
WO-2012040105-A2 RENILLA/GAUSSIA TRANSFECTED CELLS AS A LIGHT SOURCE FOR IN-SITU PHOTODYNAMIC THERAPY OF CANCER KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2012-03-29 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-20130243741-A1 RENILLA/GAUSSIA TRANSFECTED CELLS AS A LIGHT SOURCE FOR IN-SITU PHOTODYNAMIC THERAPY OF CANCER PPOX, TFRC, GLB1 CA1 1199/4885CA2 1102/4885CA4 1198/4885

“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.