SCHEMBL4489957

SCHEMBL4489957

O=C([O-])c1cc2ccc(C(F)(F)F)cc2n2nnnc12.[Na+]

nearest known ligand 0.37

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 15)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.37
TACR1 P25103 6/20 0.36
ALDH1A1 P00352 2/20 0.36
PDE2A O00408 3/20 0.36
CCR2 P41597 1/20 0.35
PKM P14618 1/20 0.35
KCNMA1 Q12791 1/20 0.35
PTGER1 P34995 1/20 0.35
PTGER3 P43115 1/20 0.35
KDM4E B2RXH2 1/20 0.34
HPGD P15428 1/20 0.34
HSD17B10 Q99714 1/20 0.34
CES2 O00748 2/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL4499607 0.88 KDM4E (0.44) POLBTACR1ALDH1A1PDE2ACCR2
SCHEMBL5114538 0.84 TACR1 (0.40) POLBTACR1PDE2ACCR2PKM
SCHEMBL4504079 0.81 CACNA1B (0.45) ALDH1A1KDM4EHPGDHSD17B10MEN1
SCHEMBL4503225 0.80 LMNA (0.39) POLBTACR1ALDH1A1PDE2ACCR2
Potassium Ion SCHEMBL4511656 0.79 CUL4A (0.50) ALDH1A1CCR2KDM4EHPGDMEN1
SCHEMBL4491175 0.78 ALDH1A1 (0.42) ALDH1A1PKMKDM4EHPGDMEN1
SCHEMBL4507940 0.74 TMPRSS4 (0.53) POLBMEN1KMT2A
SCHEMBL11817707 0.72 PKM (0.46) POLBTACR1ALDH1A1PDE2APKM
SCHEMBL5432687 0.71 CYP11B1 (0.46) TACR1
SCHEMBL4485871 0.70 CCR2 (0.38) ALDH1A1CCR2KDM4EHPGDHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1668009-A1 HCV INHIBITORS AND METHODS OF USING THEM Rigel Pharmaceuticals, Inc. (US) 2006-06-14 EP claimed
US-20050090521-A1 HCV inhibitors and methods of using them RIGEL PHARMACEUTICALS, INC. 2005-04-28 US claimed
WO-2005030774-A1 HCV INHIBITORS AND METHODS OF USING THEM RIGEL PHARMACEUTICALS, INC. (US) 2005-04-07 WO claimed
US-7569580-B2 Tetrazolo[1,5-a]thieno[2,3-e]pyridine-4-carboxylic acid RIGEL PHARMACEUTICALS, INC. (US) 2009-08-04 US disclosed
US-20070149520-A1 HCV Inhibitors And Methods Of Using Them RIGEL PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
US-20050282850-A1 Heterotricylic compounds for use as HCV inhibitors RIGEL PHARMACEUTICALS, INC. (US) 2005-12-22 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 (3 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-20070149520-A1 HCV Inhibitors And Methods Of Using Them HAVCR2, GLS2, EIF2AK2 POLB 2814/4885TACR1 1599/4885ALDH1A1 874/4885
US-20050090521-A1 HCV inhibitors and methods of using them HAVCR2, GLS2, EIF2AK2 POLB 2814/4885TACR1 1599/4885ALDH1A1 874/4885
US-20050282850-A1 Heterotricylic compounds for use as HCV inhibitors HAVCR2, PYGL, HCCS POLB 3198/4885TACR1 1600/4885ALDH1A1 2575/4885

“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.