SCHEMBL3459196

SCHEMBL3459196

O=C(OCCCCCCCCCCCCBr)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.[Na+]

nearest known ligand 0.47

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
CA12 known ✓ O43570 2/20 0.37
CA1 known ✓ P00915 2/20 0.37
CA2 known ✓ P00918 2/20 0.37
CA4 known ✓ P22748 1/20 0.37
PDE4D known ✓ Q08499 1/20 0.35
STS P08842 9/20 0.47
CA9 Q16790 2/20 0.37
TDP1 Q9NUW8 1/20 0.37
NPC1 O15118 1/20 0.36
MAPT P10636 1/20 0.36
RAB9A P51151 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 2/20 0.36
CYP1A2 P05177 2/20 0.36
TSHR P16473 2/20 0.36
CYP2C19 P33261 2/20 0.36
ESR1 P03372 1/20 0.36
CYP2D6 P10635 1/20 0.36
MAPK1 P28482 1/20 0.36
NR1H2 P55055 1/20 0.36

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
SCHEMBL3459200 0.88 STS (0.48) STSCA12CA1CA2CA9
SCHEMBL103886 0.86 POLB (0.47) STSTDP1NPC1MAPTRAB9A
SCHEMBL18219812 0.79 STS (0.51) STSTDP1NPC1MAPTRAB9A
SCHEMBL2742214 0.75 POLB (0.49) STSTDP1NPC1MAPTRAB9A
SCHEMBL9963795 0.74 STS (0.49) STSTDP1NPC1MAPTRAB9A
SCHEMBL17409191 0.74 STS (0.49) STSTDP1NPC1MAPTRAB9A
SCHEMBL9963685 0.74 STS (0.44) STSCA12CA1CA2CA9
SCHEMBL17409273 0.73 STS (0.48) STSCA12CA1CA2CA9
SCHEMBL13160583 0.72 STS (0.42) STSCA12CA1CA2CA9
SCHEMBL17409225 0.72 STS (0.47) STSNPC1MAPTRAB9AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9051403-B2 Photosensitive composition, pattern forming method using the photosensitive composition and compound for use in the photosensitive composition FUJIFILM CORPORATION (JP) 2015-06-09 US disclosed
US-20100233617-A1 PHOTOSENSITIVE COMPOSITION, PATTERN FORMING METHOD USING THE PHOTOSENSITIVE COMPOSITION AND COMPOUND FOR USE IN THE PHOTOSENSITIVE COMPOSITION FUJIFILM CORPORATION (JP) 2010-09-16 US 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-20100233617-A1 PHOTOSENSITIVE COMPOSITION, PATTERN FORMING METHOD USING THE PHOTOSENSITIVE COMPOSITION AND COMPOUND FOR USE IN THE PHOTOSENSITIVE COMPOSITION ZYX, CD79B, TERB1 CA12 969/4885CA1 779/4885CA2 1583/4885

“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.