SCHEMBL4220095

SCHEMBL4220095

O=C(C[S-])NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.[Na+]

nearest known ligand 0.64

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 1/20 0.48
CCR3 P51677 3/20 0.64
DRD4 P21917 8/20 0.53
KCNH2 Q12809 2/20 0.48
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
SIGMAR1 Q99720 2/20 0.48
LMNA P02545 1/20 0.48
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
HTR1A P08908 1/20 0.48
ADRA2A P08913 1/20 0.48
CYP2C9 P11712 1/20 0.48
ADRA2B P18089 1/20 0.48
HTR2C P28335 1/20 0.48
SLC6A4 P31645 1/20 0.48
CYP2C19 P33261 1/20 0.48
DRD3 P35462 1/20 0.48
HTR2B P41595 1/20 0.48
CCR2 P41597 1/20 0.45

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
SCHEMBL4220097 1.00 CCR3 (0.64) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL1808369 0.89 CCR3 (0.66) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL4028498 0.89 CCR3 (0.66) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL1808367 0.89 CCR3 (0.66) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL4226628 0.89 CCR3 (0.66) CCR3DRD4KCNH2MEN1KMT2A
Hydrochloric Acid SCHEMBL1809744 0.88 CCR3 (0.65) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL12655639 0.88 CCR3 (0.65) CCR3DRD4KCNH2MEN1KMT2A
Hydrochloric Acid SCHEMBL1809743 0.88 CCR3 (0.65) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL5771404 0.88 CCR3 (0.79) CCR3DRD4KCNH2MEN1KMT2A
SCHEMBL1812777 0.87 CCR3 (0.64) CCR3DRD4KCNH2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090118288-A1 N-Benzyl-Morpholine Derivatives as Modulators of the Chemokine Receptor ASTRAZENECA AB (SE) 2009-05-07 US disclosed
EP-1919884-A1 N-BENZYL-MORPHOLINE DERIVATIVES AS MODULATORS OF THE CHEMOKINE RECEPTOR AstraZeneca AB (SE) 2008-05-14 EP disclosed
WO-2007011292-A1 N-BENZYL-MORPHOLINE DERIVATIVES AS MODULATORS OF THE CHEMOKINE RECEPTOR ASTRAZENECA AB (SE) 2007-01-25 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-20090118288-A1 N-Benzyl-Morpholine Derivatives as Modulators of the Chemokine Receptor CCR3, CCR1, CCR5 ADORA3 383/4885CCR3 1/4885DRD4 1107/4885

“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.