SCHEMBL5211301

SCHEMBL5211301

Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1N(C)CCCCOCC(=O)[O-].[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
ADORA3 known ✓ P0DMS8 7/20 0.47
PTGIR known ✓ P43119 2/20 0.47
PDE4D known ✓ Q08499 2/20 0.47
SCN5A known ✓ Q14524 1/20 0.42
NR1I2 O75469 2/20 0.47
TBXA2R P21731 2/20 0.47
AGTR1 P30556 2/20 0.47
PTGDR Q13258 2/20 0.47
DRD1 P21728 1/20 0.47
CKS1B P61024 2/20 0.42
SKP1 P63208 2/20 0.42
SKP2 Q13309 2/20 0.42
CNR1 P21554 2/20 0.42
ABCB11 O95342 1/20 0.42
HTR1A P08908 1/20 0.42
HTR2A P28223 1/20 0.42
ADRA1A P35348 1/20 0.42
OPRD1 P41143 1/20 0.42
OPRK1 P41145 1/20 0.42
HTR2B P41595 1/20 0.42

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
SCHEMBL5212043 0.90 ADORA3 (0.57) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5211293 0.89 ADORA3 (0.56) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5217815 0.84 ADORA3 (0.45) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5214595 0.81 ADORA3 (0.48) ADORA3NR1I2TBXA2RAGTR1PTGIR
Laselipag SCHEMBL28689935 0.74 NR1I2 (0.83) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5584918 0.74 NR1I2 (0.61) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5211664 0.73 PTGIR (0.51) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5214486 0.73 PTGIR (0.56) ADORA3NR1I2TBXA2RAGTR1PTGIR
Laselipag SCHEMBL30605681 0.72 NR1I2 (0.83) ADORA3NR1I2TBXA2RAGTR1PTGIR
SCHEMBL5210867 0.72 NR1I2 (0.77) ADORA3NR1I2TBXA2RAGTR1PTGIR

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-7205302-B2 Anticoagulants; antilipemic agents; cardiovascular disorders NIPPON SHINYAKU CO., LTD. (JP) 2007-04-17 US disclosed
EP-1400518-B1 HETEROCYCLIC COMPOUND DERIVATIVES AND MEDICINES NIPPON SHINYAKU CO LTD (JP) 2007-01-17 EP disclosed
US-20040102436-A1 Heterocyclic compound derivatives and medicines NIPPON SHINYAKU CO., LTD. (JP) 2004-05-27 US disclosed
EP-1400518-A1 HETEROCYCLIC COMPOUND DERIVATIVES AND MEDICINES Nippon Shinyaku Co., Ltd. (JP) 2004-03-24 EP 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-20040102436-A1 Heterocyclic compound derivatives and medicines CNR2, CNR1, GPR55 ADORA3 279/4885PTGIR 30/4885PDE4D 1426/4885

“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.